Optical_BPDABAPP_6_geomfrom996
1.0
17.24394833 0.00000000 0.00000000
0.00000000 17.24394833 0.00000000
0.00000000 0.00000000 17.24394833
C H O N
258 170 36 12
Direct
0.48554756 0.06826763 0.03760200 # 1 Untitled_1::C1
0.53446291 0.08344291 0.97406915 # 2 Untitled_1::C2
0.60550127 0.12064471 0.98583677 # 3 Untitled_1::C3
0.50558488 0.10025517 0.10991910 # 4 Untitled_1::C4
0.57522448 0.13984251 0.12060445 # 5 Untitled_1::C5
0.62866379 0.14466815 0.05976560 # 6 Untitled_1::C6
0.73138180 0.22915358 0.10810836 # 7 Untitled_1::C7
0.69325089 0.29940906 0.09642117 # 8 Untitled_1::C8
0.72442219 0.36665151 0.12753687 # 9 Untitled_1::C9
0.79893856 0.22790324 0.15223225 # 10 Untitled_1::C10
0.82615013 0.29578758 0.18818253 # 11 Untitled_1::C11
0.78974016 0.36634843 0.17672610 # 12 Untitled_1::C12
0.80318244 0.44134640 0.22429093 # 13 Untitled_1::C13
0.86601251 0.44838979 0.29041806 # 14 Untitled_1::C14
0.94680276 0.44870291 0.27639115 # 15 Untitled_1::C15
0.99999581 0.48713554 0.32493237 # 16 Untitled_1::C16
0.84637786 0.47564504 0.36481361 # 17 Untitled_1::C17
0.89826733 0.51390767 0.41373100 # 18 Untitled_1::C18
0.97541675 0.52575597 0.39168893 # 19 Untitled_1::C19
0.07027850 0.63065863 0.44056107 # 20 Untitled_1::C20
0.11573054 0.65607953 0.37829146 # 21 Untitled_1::C21
0.16504385 0.72057830 0.38505325 # 22 Untitled_1::C22
0.07846563 0.67298918 0.51002089 # 23 Untitled_1::C23
0.12740038 0.73728748 0.51773226 # 24 Untitled_1::C24
0.17225711 0.76355768 0.45462341 # 25 Untitled_1::C25
0.82540491 0.50698823 0.16708506 # 26 Untitled_1::C26
0.71982509 0.45603398 0.25468606 # 27 Untitled_1::C27
0.07153293 0.69569567 0.83328981 # 28 Untitled_1::C28
0.09256077 0.77089081 0.81221356 # 29 Untitled_1::C29
0.14295983 0.81565716 0.85590022 # 30 Untitled_1::C30
0.10416136 0.66244578 0.89886138 # 31 Untitled_1::C31
0.15657337 0.70655585 0.94227874 # 32 Untitled_1::C32
0.17684175 0.78352720 0.92305474 # 33 Untitled_1::C33
0.02121896 0.66291450 0.77097896 # 34 Untitled_1::C34
0.05825725 0.78769729 0.73548296 # 35 Untitled_1::C35
0.23309541 0.82782699 0.97110531 # 36 Untitled_1::C36
0.27847721 0.88669419 0.93617742 # 37 Untitled_1::C37
0.32841337 0.92925617 0.98239045 # 38 Untitled_1::C38
0.24299052 0.81260802 0.05105289 # 39 Untitled_1::C39
0.29024042 0.85893444 0.09799170 # 40 Untitled_1::C40
0.33103052 0.91905356 0.06244466 # 41 Untitled_1::C41
0.38253087 0.98007739 0.09423702 # 42 Untitled_1::C42
0.38749998 0.98759099 0.96082802 # 43 Untitled_1::C43
0.68285601 0.28151612 0.76486476 # 44 Untitled_2::C1
0.65519821 0.29827927 0.83984755 # 45 Untitled_2::C2
0.69620996 0.34826961 0.88898997 # 46 Untitled_2::C3
0.75428459 0.31551500 0.74310326 # 47 Untitled_2::C4
0.79485171 0.36575967 0.79265122 # 48 Untitled_2::C5
0.76594758 0.38412555 0.86623843 # 49 Untitled_2::C6
0.86452950 0.47109447 0.93967490 # 50 Untitled_2::C7
0.91298582 0.43126575 0.99115457 # 51 Untitled_2::C8
0.97036091 0.47214024 0.03217779 # 52 Untitled_2::C9
0.87949197 0.55003768 0.92876438 # 53 Untitled_2::C10
0.93332643 0.59107325 0.97456406 # 54 Untitled_2::C11
0.97977519 0.55438035 0.03075481 # 55 Untitled_2::C12
0.03888689 0.59396618 0.09050414 # 56 Untitled_2::C13
0.04091754 0.68360885 0.11489222 # 57 Untitled_2::C14
0.05460287 0.70210102 0.19411354 # 58 Untitled_2::C15
0.07871369 0.77441984 0.22228872 # 59 Untitled_2::C16
0.04324903 0.74998831 0.06710162 # 60 Untitled_2::C17
0.06679342 0.82311714 0.09420165 # 61 Untitled_2::C18
0.09004472 0.83580868 0.17133128 # 62 Untitled_2::C19
0.16004566 0.93810494 0.25327322 # 63 Untitled_2::C20
0.13212019 0.94080643 0.32925933 # 64 Untitled_2::C21
0.16828747 0.98813241 0.38470884 # 65 Untitled_2::C22
0.22756325 0.98025995 0.23784709 # 66 Untitled_2::C23
0.26318203 0.02854533 0.29178975 # 67 Untitled_2::C24
0.23308549 0.03524002 0.36715205 # 68 Untitled_2::C25
0.02853385 0.55155693 0.16718093 # 69 Untitled_2::C26
0.12220275 0.56934168 0.06606756 # 70 Untitled_2::C27
0.33964373 0.90032137 0.43314538 # 71 Untitled_2::C28
0.32187596 0.91857925 0.50952573 # 72 Untitled_2::C29
0.37056369 0.96858221 0.55250850 # 73 Untitled_2::C30
0.40915507 0.92313766 0.39948610 # 74 Untitled_2::C31
0.45971855 0.96814502 0.44353016 # 75 Untitled_2::C32
0.44042851 0.99768701 0.51855480 # 76 Untitled_2::C33
0.28240253 0.84536703 0.40036224 # 77 Untitled_2::C34
0.25102881 0.87006511 0.52986662 # 78 Untitled_2::C35
0.49525768 0.05898049 0.55180801 # 79 Untitled_2::C36
0.50153781 0.08320566 0.63088361 # 80 Untitled_2::C37
0.55627315 0.14012051 0.65118908 # 81 Untitled_2::C38
0.54441394 0.09685337 0.49712501 # 82 Untitled_2::C39
0.59986153 0.15167677 0.51819994 # 83 Untitled_2::C40
0.60445666 0.17271905 0.59549875 # 84 Untitled_2::C41
0.65368932 0.23371705 0.62988465 # 85 Untitled_2::C42
0.57682143 0.18056427 0.72694073 # 86 Untitled_2::C43
0.68173426 0.56722907 0.76214055 # 87 Untitled_3::C1
0.74039072 0.59973352 0.71571376 # 88 Untitled_3::C2
0.79193067 0.65435784 0.74706577 # 89 Untitled_3::C3
0.67841315 0.59103621 0.84044541 # 90 Untitled_3::C4
0.72923108 0.64578661 0.87054840 # 91 Untitled_3::C5
0.78705732 0.67876529 0.82438920 # 92 Untitled_3::C6
0.86947637 0.79138737 0.88296199 # 93 Untitled_3::C7
0.89777509 0.84444485 0.82893928 # 94 Untitled_3::C8
0.93845931 0.91009311 0.85293245 # 95 Untitled_3::C9
0.87872110 0.81063431 0.96148913 # 96 Untitled_3::C10
0.91905287 0.87835419 0.98470177 # 97 Untitled_3::C11
0.95431553 0.92890968 0.93158106 # 98 Untitled_3::C12
0.99459255 0.01044814 0.94677573 # 99 Untitled_3::C13
0.04640456 0.04064355 0.01978393 # 100 Untitled_3::C14
0.12286253 0.01668116 0.03850646 # 101 Untitled_3::C15
0.17589537 0.06225222 0.08153228 # 102 Untitled_3::C16
0.02857981 0.11359645 0.05309088 # 103 Untitled_3::C17
0.08092409 0.15994674 0.09483573 # 104 Untitled_3::C18
0.15746150 0.13649357 0.10958869 # 105 Untitled_3::C19
0.27326874 0.22654396 0.16604125 # 106 Untitled_3::C20
0.34604709 0.19397241 0.18153837 # 107 Untitled_3::C21
0.40841926 0.23856472 0.21035862 # 108 Untitled_3::C22
0.26927990 0.30774255 0.17532703 # 109 Untitled_3::C23
0.33119864 0.35260948 0.20419340 # 110 Untitled_3::C24
0.40194637 0.31824390 0.22780832 # 111 Untitled_3::C25
0.05188145 0.02290379 0.87938825 # 112 Untitled_3::C26
0.92412810 0.06507425 0.93638410 # 113 Untitled_3::C27
0.28350821 0.16046090 0.53647552 # 114 Untitled_3::C28
0.34571423 0.18121820 0.48966091 # 115 Untitled_3::C29
0.40245720 0.23360576 0.51594000 # 116 Untitled_3::C30
0.27074117 0.19572965 0.60738327 # 117 Untitled_3::C31
0.32323728 0.25243032 0.63071049 # 118 Untitled_3::C32
0.39308799 0.26969136 0.59009413 # 119 Untitled_3::C33
0.23638650 0.09906058 0.49942930 # 120 Untitled_3::C34
0.33646386 0.13495054 0.41528790 # 121 Untitled_3::C35
0.44935038 0.32221101 0.63445109 # 122 Untitled_3::C36
0.50809570 0.37408843 0.60692430 # 123 Untitled_3::C37
0.54723609 0.42260252 0.66039780 # 124 Untitled_3::C38
0.43742776 0.31919305 0.71599473 # 125 Untitled_3::C39
0.47002692 0.37194800 0.76666798 # 126 Untitled_3::C40
0.52370063 0.42309416 0.73729753 # 127 Untitled_3::C41
0.56694227 0.47942893 0.78389341 # 128 Untitled_3::C42
0.61634609 0.47820426 0.65859806 # 129 Untitled_3::C43
0.91957852 0.84705379 0.54518425 # 130 Untitled_4::C1
0.89130941 0.87941420 0.61480273 # 131 Untitled_4::C2
0.93026136 0.94009401 0.65101478 # 132 Untitled_4::C3
0.98984715 0.87777795 0.51695071 # 133 Untitled_4::C4
0.03085241 0.93677123 0.55558645 # 134 Untitled_4::C5
0.00075301 0.96974127 0.62350648 # 135 Untitled_4::C6
0.08899827 0.07036960 0.69778225 # 136 Untitled_4::C7
0.07429053 0.14724806 0.72118777 # 137 Untitled_4::C8
0.12302206 0.18665984 0.77194994 # 138 Untitled_4::C9
0.16022703 0.03822690 0.72020913 # 139 Untitled_4::C10
0.20804471 0.07862941 0.77368488 # 140 Untitled_4::C11
0.18946266 0.15235742 0.80502552 # 141 Untitled_4::C12
0.22162375 0.18568436 0.88392230 # 142 Untitled_4::C13
0.28312429 0.25211177 0.89325060 # 143 Untitled_4::C14
0.26757232 0.31528012 0.94242375 # 144 Untitled_4::C15
0.32506882 0.36048771 0.97746786 # 145 Untitled_4::C16
0.36230457 0.23817087 0.87814600 # 146 Untitled_4::C17
0.42057854 0.28226751 0.91220897 # 147 Untitled_4::C18
0.40284693 0.34446393 0.96152464 # 148 Untitled_4::C19
0.46789587 0.44888707 0.03456104 # 149 Untitled_4::C20
0.41028915 0.50603196 0.03699132 # 150 Untitled_4::C21
0.42111332 0.57168771 0.08291696 # 151 Untitled_4::C22
0.53743704 0.46115873 0.07464593 # 152 Untitled_4::C23
0.54964309 0.52784924 0.11765565 # 153 Untitled_4::C24
0.49093239 0.58370669 0.12273157 # 154 Untitled_4::C25
0.14992257 0.21026347 0.93124309 # 155 Untitled_4::C26
0.26300541 0.11990957 0.92805612 # 156 Untitled_4::C27
0.56090331 0.38663657 0.36392408 # 157 Untitled_4::C28
0.53254264 0.45820192 0.33905555 # 158 Untitled_4::C29
0.56888027 0.52778067 0.36118832 # 159 Untitled_4::C30
0.62154259 0.38413554 0.41775432 # 160 Untitled_4::C31
0.65636257 0.45427419 0.44164517 # 161 Untitled_4::C32
0.63655773 0.52753809 0.40908345 # 162 Untitled_4::C33
0.52005451 0.32330950 0.32033072 # 163 Untitled_4::C34
0.46781187 0.44234430 0.28206879 # 164 Untitled_4::C35
0.69561559 0.59623063 0.41486378 # 165 Untitled_4::C36
0.71685224 0.63751351 0.48330094 # 166 Untitled_4::C37
0.77813245 0.69242360 0.48116179 # 167 Untitled_4::C38
0.73660234 0.61765466 0.34666941 # 168 Untitled_4::C39
0.80527957 0.66184032 0.34800826 # 169 Untitled_4::C40
0.82701577 0.69720930 0.41668674 # 170 Untitled_4::C41
0.89054249 0.75531833 0.43028079 # 171 Untitled_4::C42
0.80076138 0.76277667 0.52635240 # 172 Untitled_4::C43
0.85039656 0.15773559 0.49305859 # 173 Untitled_5::C1
0.86194545 0.12913590 0.56807409 # 174 Untitled_5::C2
0.89796677 0.17533126 0.62322620 # 175 Untitled_5::C3
0.88052499 0.23104522 0.47318361 # 176 Untitled_5::C4
0.91724780 0.27725784 0.52904041 # 177 Untitled_5::C5
0.92524214 0.24947233 0.60500851 # 178 Untitled_5::C6
0.02024251 0.33227606 0.67418519 # 179 Untitled_5::C7
0.07687709 0.33359057 0.61656979 # 180 Untitled_5::C8
0.14365167 0.37779827 0.62869194 # 181 Untitled_5::C9
0.03396468 0.37160905 0.74415467 # 182 Untitled_5::C10
0.10113353 0.41640148 0.75443427 # 183 Untitled_5::C11
0.15705216 0.42300328 0.69571913 # 184 Untitled_5::C12
0.21783459 0.48931814 0.68713358 # 185 Untitled_5::C13
0.25221399 0.53936920 0.75480192 # 186 Untitled_5::C14
0.32278551 0.52136447 0.79238523 # 187 Untitled_5::C15
0.37088699 0.57708444 0.82870514 # 188 Untitled_5::C16
0.22897495 0.61706837 0.76229143 # 189 Untitled_5::C17
0.27498680 0.67320770 0.79778843 # 190 Untitled_5::C18
0.34752607 0.65531266 0.82914430 # 191 Untitled_5::C19
0.45342087 0.73548724 0.89328548 # 192 Untitled_5::C20
0.50193041 0.68192856 0.92946727 # 193 Untitled_5::C21
0.56442825 0.70776872 0.97438584 # 194 Untitled_5::C22
0.47045358 0.81471564 0.90180573 # 195 Untitled_5::C23
0.53140463 0.84055765 0.94794410 # 196 Untitled_5::C24
0.58029452 0.78701906 0.98596355 # 197 Untitled_5::C25
0.28945744 0.45982901 0.64229618 # 198 Untitled_5::C26
0.17277615 0.54429181 0.63175682 # 199 Untitled_5::C27
0.50711165 0.78726807 0.18015133 # 200 Untitled_5::C28
0.56374077 0.75658063 0.22905839 # 201 Untitled_5::C29
0.61479991 0.80477766 0.26855614 # 202 Untitled_5::C30
0.49806634 0.86536592 0.16946738 # 203 Untitled_5::C31
0.54458290 0.91454671 0.21258920 # 204 Untitled_5::C32
0.60655557 0.88600293 0.25813282 # 205 Untitled_5::C33
0.46924676 0.72521323 0.13662085 # 206 Untitled_5::C34
0.56552309 0.67192654 0.21337134 # 207 Untitled_5::C35
0.66103059 0.94668222 0.28380209 # 208 Untitled_5::C36
0.70412010 0.94572571 0.35335647 # 209 Untitled_5::C37
0.74051840 0.01450619 0.37522960 # 210 Untitled_5::C38
0.66693486 0.01198172 0.23414215 # 211 Untitled_5::C39
0.70074009 0.08133166 0.25768285 # 212 Untitled_5::C40
0.73287814 0.08201841 0.33102276 # 213 Untitled_5::C41
0.76702859 0.14734896 0.37387860 # 214 Untitled_5::C42
0.79190465 0.03308262 0.44169865 # 215 Untitled_5::C43
0.09033434 0.25657736 0.34425092 # 216 Untitled_6::C1
0.09664214 0.31955736 0.29264405 # 217 Untitled_6::C2
0.15493518 0.37500109 0.30192672 # 218 Untitled_6::C3
0.14091997 0.25457747 0.40853462 # 219 Untitled_6::C4
0.19955922 0.30986492 0.41661954 # 220 Untitled_6::C5
0.20874297 0.36884287 0.36194033 # 221 Untitled_6::C6
0.29971376 0.46857494 0.41075730 # 222 Untitled_6::C7
0.26426206 0.54093410 0.40908675 # 223 Untitled_6::C8
0.29578777 0.60179782 0.45185600 # 224 Untitled_6::C9
0.36483108 0.45741274 0.45728289 # 225 Untitled_6::C10
0.39705196 0.52006373 0.49856550 # 226 Untitled_6::C11
0.36368740 0.59397175 0.49622946 # 227 Untitled_6::C12
0.39194414 0.66298630 0.54523270 # 228 Untitled_6::C13
0.47452841 0.66236864 0.57784910 # 229 Untitled_6::C14
0.49071339 0.65721488 0.65731019 # 230 Untitled_6::C15
0.55781804 0.69057622 0.68876118 # 231 Untitled_6::C16
0.53252439 0.69426698 0.53050000 # 232 Untitled_6::C17
0.59611929 0.73267620 0.56097256 # 233 Untitled_6::C18
0.60794892 0.73313130 0.64135077 # 234 Untitled_6::C19
0.67327484 0.83736536 0.71306732 # 235 Untitled_6::C20
0.69538967 0.90805473 0.67917142 # 236 Untitled_6::C21
0.71034735 0.97178738 0.72689324 # 237 Untitled_6::C22
0.66389273 0.83224082 0.79301350 # 238 Untitled_6::C23
0.67955527 0.89606201 0.83993931 # 239 Untitled_6::C24
0.70340581 0.96617752 0.80719872 # 240 Untitled_6::C25
0.38899770 0.73987082 0.49943851 # 241 Untitled_6::C26
0.33315889 0.67391280 0.61198115 # 242 Untitled_6::C27
0.75133388 0.80848970 0.11707844 # 243 Untitled_6::C28
0.73984945 0.88615054 0.09891907 # 244 Untitled_6::C29
0.78614575 0.94483861 0.13041000 # 245 Untitled_6::C30
0.81293189 0.78622250 0.16371822 # 246 Untitled_6::C31
0.86151314 0.84414800 0.19305291 # 247 Untitled_6::C32
0.84786061 0.92434066 0.18145555 # 248 Untitled_6::C33
0.68977357 0.76085994 0.08086106 # 249 Untitled_6::C34
0.66997603 0.88948933 0.04820970 # 250 Untitled_6::C35
0.89483102 0.98012676 0.22962435 # 251 Untitled_6::C36
0.91603522 0.05767547 0.20996185 # 252 Untitled_6::C37
0.96050738 0.10160865 0.26247628 # 253 Untitled_6::C38
0.91785501 0.95266302 0.30339961 # 254 Untitled_6::C39
0.96121564 0.99634517 0.35571822 # 255 Untitled_6::C40
0.98297867 0.07032244 0.33384909 # 256 Untitled_6::C41
0.02839469 0.12713738 0.37907531 # 257 Untitled_6::C42
0.99268074 0.18269061 0.26095255 # 258 Untitled_6::C43
0.64601474 0.12691447 0.93761508 # 259 Untitled_1::H1
0.51973531 0.06282633 0.91657767 # 260 Untitled_1::H2
0.46877349 0.09122861 0.15983090 # 261 Untitled_1::H3
0.58868502 0.16337737 0.17779010 # 262 Untitled_1::H4
0.69365735 0.42077554 0.11711629 # 263 Untitled_1::H5
0.63881697 0.29982537 0.06437310 # 264 Untitled_1::H6
0.83122694 0.17410940 0.15990651 # 265 Untitled_1::H7
0.87617757 0.29269939 0.22623957 # 266 Untitled_1::H8
0.06124206 0.48660124 0.31035920 # 267 Untitled_1::H9
0.96742837 0.42138097 0.22292590 # 268 Untitled_1::H10
0.78771166 0.46644788 0.38564537 # 269 Untitled_1::H11
0.87773009 0.53719759 0.46914721 # 270 Untitled_1::H12
0.20104919 0.73567398 0.33573490 # 271 Untitled_1::H13
0.11660037 0.62442294 0.32369358 # 272 Untitled_1::H14
0.04527875 0.65311499 0.56002763 # 273 Untitled_1::H15
0.12987529 0.76779183 0.57283260 # 274 Untitled_1::H16
0.81914195 0.56397599 0.19499386 # 275 Untitled_1::H17
0.78867018 0.50636462 0.11467058 # 276 Untitled_1::H18
0.88520366 0.50008086 0.14748963 # 277 Untitled_1::H19
0.71692375 0.48597354 0.30960759 # 278 Untitled_1::H20
0.68899841 0.40091282 0.26061024 # 279 Untitled_1::H21
0.68810704 0.49069027 0.21173104 # 280 Untitled_1::H22
0.15525536 0.87421598 0.83655478 # 281 Untitled_1::H23
0.09005904 0.60257461 0.91323823 # 282 Untitled_1::H24
0.18472392 0.68069091 0.99222564 # 283 Untitled_1::H25
0.27470958 0.89826921 0.87427248 # 284 Untitled_1::H26
0.21116445 0.76556826 0.07840179 # 285 Untitled_1::H27
0.29516854 0.84750219 0.15996463 # 286 Untitled_1::H28
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0.70661622 0.16096542 0.07183254 # 429 Untitled_1::O1
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0.06737827 0.84530160 0.69508194 # 431 Untitled_1::O3
0.99161992 0.59812184 0.76542896 # 432 Untitled_1::O4
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0.22012899 0.86316086 0.59300144 # 437 Untitled_2::O3
0.28567372 0.81772306 0.33506716 # 438 Untitled_2::O4
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0.75771066 0.80712198 0.56011594 # 451 Untitled_4::O5
0.93802300 0.77780300 0.38264686 # 452 Untitled_4::O6
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0.81817624 0.98748869 0.48906743 # 457 Untitled_5::O5
0.76076361 0.21644766 0.35945749 # 458 Untitled_5::O6
0.27685145 0.41126854 0.35865060 # 459 Untitled_6::O1
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0.67962159 0.69147316 0.09044488 # 462 Untitled_6::O4
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0.01576092 0.72171697 0.71509050 # 465 Untitled_1::N1
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0.22796575 0.82735284 0.46058663 # 467 Untitled_2::N1
0.64056973 0.23251298 0.71119351 # 468 Untitled_2::N2
0.26706677 0.08734805 0.42389212 # 469 Untitled_3::N1
0.62531502 0.51090946 0.73537553 # 470 Untitled_3::N2
0.46193924 0.35957721 0.27210515 # 471 Untitled_4::N1
0.87923470 0.78449708 0.50649385 # 472 Untitled_4::N2
0.50388359 0.65507971 0.16144418 # 473 Untitled_5::N1
0.80623208 0.11441113 0.43848527 # 474 Untitled_5::N2
0.64431655 0.81144608 0.03411109 # 475 Untitled_6::N1
0.03822610 0.19289971 0.32989610 # 476 Untitled_6::N2