Structure_OPT_ (C37N2O6H25)6 (P1)_PMDABAPP_2_3chains
1.0
16.32258576 0.00000000 0.00000000
0.00000000 16.32258576 0.00000000
0.00000000 0.00000000 16.32258576
C H N O
222 150 12 36
Direct
0.56317597 0.75695730 0.08679707 # 1 Untitled_1::C1
0.57025200 0.67357068 0.10720979 # 2 Untitled_1::C2
0.61912638 0.61919482 0.06097562 # 3 Untitled_1::C3
0.60200618 0.79075317 0.01740974 # 4 Untitled_1::C4
0.65185104 0.73678543 0.97192989 # 5 Untitled_1::C5
0.66115572 0.65395643 0.99385617 # 6 Untitled_1::C6
0.50841525 0.80083916 0.15078802 # 7 Untitled_1::C7
0.51851822 0.65562096 0.18525751 # 8 Untitled_1::C8
0.72209400 0.61206003 0.93416983 # 9 Untitled_1::C9
0.70465902 0.75527483 0.89484035 # 10 Untitled_1::C10
0.81366850 0.66544517 0.80459433 # 11 Untitled_1::C11
0.85113265 0.58895069 0.79241341 # 12 Untitled_1::C12
0.91118991 0.57930648 0.73080481 # 13 Untitled_1::C13
0.83517681 0.73173133 0.75465283 # 14 Untitled_1::C14
0.89471995 0.72211489 0.69299919 # 15 Untitled_1::C15
0.93349963 0.64658693 0.68149178 # 16 Untitled_1::C16
0.98657370 0.56254095 0.56525332 # 17 Untitled_1::C17
0.93160691 0.50288485 0.59111809 # 18 Untitled_1::C18
0.92264480 0.43081185 0.54658149 # 19 Untitled_1::C19
0.03094222 0.55116210 0.49198346 # 20 Untitled_1::C20
0.02114525 0.47867037 0.44689259 # 21 Untitled_1::C21
0.96798736 0.41809639 0.47524039 # 22 Untitled_1::C22
0.95754857 0.33708834 0.42899228 # 23 Untitled_1::C23
0.02755226 0.32390749 0.36735491 # 24 Untitled_1::C24
0.01469906 0.33132434 0.28253714 # 25 Untitled_1::C25
0.07873423 0.31247781 0.22802287 # 26 Untitled_1::C26
0.10444327 0.30159017 0.39714399 # 27 Untitled_1::C27
0.16790987 0.28406849 0.34329022 # 28 Untitled_1::C28
0.15488008 0.28776066 0.25887151 # 29 Untitled_1::C29
0.28065467 0.21163748 0.24922186 # 30 Untitled_1::C30
0.24928061 0.15232942 0.30285028 # 31 Untitled_1::C31
0.30253853 0.10452392 0.34969078 # 32 Untitled_1::C32
0.36519751 0.22150435 0.24092101 # 33 Untitled_1::C33
0.41854351 0.17328776 0.28745932 # 34 Untitled_1::C34
0.38719963 0.11501372 0.34214949 # 35 Untitled_1::C35
0.96234441 0.26739397 0.49209462 # 36 Untitled_1::C36
0.87303676 0.33790526 0.38589186 # 37 Untitled_1::C37
0.80211831 0.72012410 0.01459877 # 38 Untitled_2::C1
0.86414584 0.74484273 0.96046685 # 39 Untitled_2::C2
0.92374580 0.69085833 0.93212086 # 40 Untitled_2::C3
0.79424460 0.63894777 0.04079813 # 41 Untitled_2::C4
0.85251629 0.58432668 0.01017170 # 42 Untitled_2::C5
0.91587609 0.60989931 0.95793887 # 43 Untitled_2::C6
0.74867729 0.79428593 0.03703185 # 44 Untitled_2::C7
0.85458147 0.83651711 0.94112029 # 45 Untitled_2::C8
0.97024264 0.53654429 0.93597044 # 46 Untitled_2::C9
0.85998467 0.49143887 0.02556957 # 47 Untitled_2::C10
0.96567927 0.37501541 0.97041618 # 48 Untitled_2::C11
0.03696170 0.35982692 0.92548973 # 49 Untitled_2::C12
0.06395283 0.27926979 0.91330939 # 50 Untitled_2::C13
0.92321849 0.31007197 0.00683696 # 51 Untitled_2::C14
0.95030342 0.22935881 0.99517798 # 52 Untitled_2::C15
0.02016316 0.21373489 0.94756854 # 53 Untitled_2::C16
0.10406289 0.12092372 0.86100149 # 54 Untitled_2::C17
0.07197535 0.12515579 0.78161567 # 55 Untitled_2::C18
0.12456472 0.12151884 0.71370214 # 56 Untitled_2::C19
0.18849643 0.11149358 0.87240929 # 57 Untitled_2::C20
0.24092993 0.10782544 0.80447952 # 58 Untitled_2::C21
0.20888463 0.11346296 0.72508425 # 59 Untitled_2::C22
0.26709476 0.11105654 0.65033770 # 60 Untitled_2::C23
0.26728200 0.02531759 0.61151564 # 61 Untitled_2::C24
0.32864702 0.00393788 0.55516922 # 62 Untitled_2::C25
0.32758198 0.92654011 0.51717362 # 63 Untitled_2::C26
0.20586790 0.96961596 0.63107222 # 64 Untitled_2::C27
0.20425472 0.89258972 0.59331592 # 65 Untitled_2::C28
0.26523980 0.87079303 0.53587673 # 66 Untitled_2::C29
0.32222518 0.77683806 0.42481898 # 67 Untitled_2::C30
0.34298159 0.84325529 0.37371833 # 68 Untitled_2::C31
0.39442809 0.83040800 0.30482850 # 69 Untitled_2::C32
0.35533862 0.69888633 0.40879742 # 70 Untitled_2::C33
0.40600694 0.68601562 0.34019807 # 71 Untitled_2::C34
0.42553089 0.75135216 0.28795527 # 72 Untitled_2::C35
0.23826212 0.17320579 0.58569088 # 73 Untitled_2::C36
0.35369201 0.13342591 0.67889842 # 74 Untitled_2::C37
0.48802878 0.27594257 0.41809802 # 75 Untitled_1::C1
0.53926652 0.20704348 0.41315326 # 76 Untitled_1::C2
0.55226628 0.15434634 0.47998882 # 77 Untitled_1::C3
0.44671366 0.29659464 0.49048023 # 78 Untitled_1::C4
0.45873728 0.24320715 0.55722572 # 79 Untitled_1::C5
0.51000579 0.17413151 0.55218630 # 80 Untitled_1::C6
0.48643682 0.32018291 0.33388737 # 81 Untitled_1::C7
0.57516251 0.20059949 0.32629745 # 82 Untitled_1::C8
0.50978831 0.12824621 0.63580770 # 83 Untitled_1::C9
0.42101758 0.24832475 0.64359346 # 84 Untitled_1::C10
0.43057560 0.15586047 0.78153215 # 85 Untitled_1::C11
0.45776841 0.08359259 0.81832380 # 86 Untitled_1::C12
0.43304256 0.06401155 0.89879701 # 87 Untitled_1::C13
0.38064215 0.20959351 0.82532076 # 88 Untitled_1::C14
0.35779819 0.19145341 0.90655114 # 89 Untitled_1::C15
0.38480444 0.11934616 0.94382208 # 90 Untitled_1::C16
0.43273443 0.07043183 0.08235675 # 91 Untitled_1::C17
0.50150718 0.03775703 0.04312082 # 92 Untitled_1::C18
0.56376933 0.00044865 0.08870613 # 93 Untitled_1::C19
0.42964416 0.07181450 0.16844866 # 94 Untitled_1::C20
0.49296403 0.03520109 0.21403966 # 95 Untitled_1::C21
0.55866855 0.99719655 0.17323544 # 96 Untitled_1::C22
0.62534041 0.95190198 0.22184939 # 97 Untitled_1::C23
0.59019799 0.92878722 0.30589906 # 98 Untitled_1::C24
0.61024511 0.97508169 0.37516296 # 99 Untitled_1::C25
0.57254541 0.95799066 0.45031395 # 100 Untitled_1::C26
0.53584501 0.86300717 0.31248112 # 101 Untitled_1::C27
0.49748487 0.84639992 0.38713715 # 102 Untitled_1::C28
0.51504605 0.89430484 0.45593056 # 103 Untitled_1::C29
0.45273238 0.78664077 0.54203991 # 104 Untitled_1::C30
0.48279677 0.73183334 0.48320699 # 105 Untitled_1::C31
0.46345119 0.64826904 0.48832532 # 106 Untitled_1::C32
0.40364497 0.75759275 0.60631920 # 107 Untitled_1::C33
0.38401427 0.67401190 0.61111212 # 108 Untitled_1::C34
0.41430968 0.61937469 0.55240558 # 109 Untitled_1::C35
0.64967613 0.87388100 0.17469281 # 110 Untitled_1::C36
0.70119801 0.00685967 0.23243524 # 111 Untitled_1::C37
0.04577924 0.85215687 0.04182466 # 112 Untitled_2::C1
0.96990325 0.83573118 0.07862133 # 113 Untitled_2::C2
0.95956289 0.77322180 0.13597993 # 114 Untitled_2::C3
0.11603177 0.80718696 0.06081666 # 115 Untitled_2::C4
0.10602063 0.74598687 0.12072375 # 116 Untitled_2::C5
0.02960081 0.72863245 0.15564597 # 117 Untitled_2::C6
0.03660691 0.92427478 0.98160900 # 118 Untitled_2::C7
0.90536129 0.89565103 0.04593317 # 119 Untitled_2::C8
0.03792465 0.65707730 0.21665062 # 120 Untitled_2::C9
0.17111047 0.68863886 0.15813953 # 121 Untitled_2::C10
0.16554238 0.56534274 0.27308810 # 122 Untitled_2::C11
0.11478883 0.50641016 0.30963200 # 123 Untitled_2::C12
0.14925258 0.44246275 0.35649510 # 124 Untitled_2::C13
0.25237935 0.56165685 0.28695040 # 125 Untitled_2::C14
0.28578972 0.49695204 0.33267496 # 126 Untitled_2::C15
0.23464280 0.43698730 0.36646720 # 127 Untitled_2::C16
0.26671615 0.38106670 0.50427624 # 128 Untitled_2::C17
0.30631913 0.44889680 0.53987700 # 129 Untitled_2::C18
0.30496958 0.45946743 0.62547659 # 130 Untitled_2::C19
0.22404814 0.32555805 0.55391053 # 131 Untitled_2::C20
0.22307592 0.33595389 0.63918375 # 132 Untitled_2::C21
0.26429200 0.40239785 0.67508096 # 133 Untitled_2::C22
0.26355031 0.41281237 0.76918291 # 134 Untitled_2::C23
0.34613827 0.38460723 0.80646498 # 135 Untitled_2::C24
0.34719522 0.32582631 0.86912245 # 136 Untitled_2::C25
0.42212110 0.30105429 0.90448007 # 137 Untitled_2::C26
0.41933803 0.41858955 0.77836934 # 138 Untitled_2::C27
0.49407260 0.39675030 0.81473996 # 139 Untitled_2::C28
0.49620455 0.33990020 0.88007114 # 140 Untitled_2::C29
0.57464289 0.31182199 0.01524722 # 141 Untitled_2::C30
0.53468795 0.37115222 0.06370036 # 142 Untitled_2::C31
0.52449713 0.35803607 0.14836995 # 143 Untitled_2::C32
0.61001058 0.24282070 0.05338146 # 144 Untitled_2::C33
0.60185200 0.23138591 0.13847374 # 145 Untitled_2::C34
0.55554529 0.28698455 0.18513373 # 146 Untitled_2::C35
0.24966093 0.50380847 0.79039205 # 147 Untitled_2::C36
0.19343342 0.36064833 0.80445003 # 148 Untitled_2::C37
0.30654714 0.46676609 0.14218505 # 149 Untitled_1::C1
0.33492407 0.52627674 0.08715990 # 150 Untitled_1::C2
0.38877986 0.50647276 0.02287499 # 151 Untitled_1::C3
0.32980497 0.38509387 0.13693724 # 152 Untitled_1::C4
0.38584378 0.36615947 0.07614737 # 153 Untitled_1::C5
0.41555108 0.42501838 0.02112975 # 154 Untitled_1::C6
0.25021352 0.50583614 0.20592874 # 155 Untitled_1::C7
0.29941032 0.61092106 0.11107573 # 156 Untitled_1::C8
0.47866016 0.38497946 0.96354157 # 157 Untitled_1::C9
0.42545391 0.28327784 0.05837781 # 158 Untitled_1::C10
0.53686594 0.22777025 0.95165506 # 159 Untitled_1::C11
0.57451663 0.23535354 0.87406595 # 160 Untitled_1::C12
0.61885776 0.16952080 0.84224877 # 161 Untitled_1::C13
0.54564747 0.15582832 0.99610411 # 162 Untitled_1::C14
0.59060713 0.09095877 0.96442897 # 163 Untitled_1::C15
0.62704878 0.09736564 0.88789970 # 164 Untitled_1::C16
0.73426010 0.05885064 0.79245757 # 165 Untitled_1::C17
0.75411875 0.14228786 0.79164132 # 166 Untitled_1::C18
0.80372198 0.17347316 0.72998290 # 167 Untitled_1::C19
0.76808330 0.00614164 0.73410807 # 168 Untitled_1::C20
0.81766626 0.03771578 0.67238813 # 169 Untitled_1::C21
0.83404143 0.12161897 0.66973960 # 170 Untitled_1::C22
0.88510049 0.15638175 0.60083165 # 171 Untitled_1::C23
0.91678104 0.08595333 0.54822166 # 172 Untitled_1::C24
0.99913228 0.06335622 0.55147605 # 173 Untitled_1::C25
0.02750929 0.99846558 0.50357813 # 174 Untitled_1::C26
0.86259568 0.04429870 0.49667092 # 175 Untitled_1::C27
0.89124347 0.98117309 0.44665365 # 176 Untitled_1::C28
0.97401002 0.95817762 0.45005233 # 177 Untitled_1::C29
0.94508781 0.87500182 0.32936308 # 178 Untitled_1::C30
0.95105586 0.91869144 0.25588645 # 179 Untitled_1::C31
0.89368519 0.90570694 0.19365038 # 180 Untitled_1::C32
0.88233492 0.81759715 0.34031626 # 181 Untitled_1::C33
0.82400753 0.80560285 0.27871886 # 182 Untitled_1::C34
0.82974449 0.84946168 0.20519950 # 183 Untitled_1::C35
0.82997339 0.21144300 0.54781279 # 184 Untitled_1::C36
0.95775029 0.20593001 0.63651897 # 185 Untitled_1::C37
0.30548624 0.87026288 0.23473336 # 186 Untitled_2::C1
0.31788936 0.78522224 0.23791199 # 187 Untitled_2::C2
0.35935959 0.74272657 0.17536496 # 188 Untitled_2::C3
0.33537794 0.91784862 0.17112944 # 189 Untitled_2::C4
0.37751834 0.87634859 0.10992839 # 190 Untitled_2::C5
0.38747644 0.79119026 0.11018604 # 191 Untitled_2::C6
0.25631436 0.89819979 0.31011285 # 192 Untitled_2::C7
0.27921940 0.75108217 0.31700213 # 193 Untitled_2::C8
0.43259270 0.76490588 0.03060106 # 194 Untitled_2::C9
0.41708821 0.91268269 0.03385013 # 195 Untitled_2::C10
0.49312713 0.85262319 0.90044447 # 196 Untitled_2::C11
0.49462323 0.78770101 0.84471851 # 197 Untitled_2::C12
0.51855827 0.80237894 0.76285777 # 198 Untitled_2::C13
0.52450775 0.92918682 0.87754452 # 199 Untitled_2::C14
0.54924294 0.94343854 0.79711616 # 200 Untitled_2::C15
0.54134598 0.88231988 0.73856988 # 201 Untitled_2::C16
0.62141932 0.84631499 0.61560175 # 202 Untitled_2::C17
0.69032796 0.82624437 0.66098854 # 203 Untitled_2::C18
0.74787759 0.77238186 0.62869503 # 204 Untitled_2::C19
0.61078966 0.81386276 0.53736305 # 205 Untitled_2::C20
0.66822614 0.76080479 0.50517134 # 206 Untitled_2::C21
0.73579731 0.73873124 0.55121608 # 207 Untitled_2::C22
0.79632249 0.67714552 0.51677084 # 208 Untitled_2::C23
0.87769382 0.71949147 0.49412497 # 209 Untitled_2::C24
0.92380213 0.68851003 0.42937626 # 210 Untitled_2::C25
0.99481883 0.72817671 0.40449357 # 211 Untitled_2::C26
0.90489783 0.78941265 0.53674005 # 212 Untitled_2::C27
0.97825004 0.82795588 0.51301676 # 213 Untitled_2::C28
0.02216676 0.79760951 0.44573507 # 214 Untitled_2::C29
0.14037644 0.77920204 0.36034789 # 215 Untitled_2::C30
0.14851135 0.69801383 0.38446584 # 216 Untitled_2::C31
0.18413510 0.64074677 0.33253136 # 217 Untitled_2::C32
0.16960518 0.80512938 0.28363728 # 218 Untitled_2::C33
0.20561206 0.74834244 0.22915518 # 219 Untitled_2::C34
0.21140414 0.66453547 0.25163645 # 220 Untitled_2::C35
0.81046141 0.61001593 0.58075982 # 221 Untitled_2::C36
0.75914808 0.63865029 0.43936411 # 222 Untitled_2::C37
0.62403364 0.55423146 0.07606760 # 223 Untitled_1::H1
0.59377548 0.85477773 0.99992672 # 224 Untitled_1::H3
0.94022755 0.51987479 0.72160952 # 225 Untitled_1::H4
0.83394199 0.53704037 0.83070227 # 226 Untitled_1::H5
0.80592912 0.79106411 0.76368175 # 227 Untitled_1::H7
0.91066556 0.77357377 0.65406185 # 228 Untitled_1::H8
0.87994216 0.38398680 0.56747327 # 229 Untitled_1::H9
0.89533008 0.51262779 0.64583155 # 230 Untitled_1::H10
0.07269442 0.59859953 0.47029815 # 231 Untitled_1::H11
0.05454353 0.46984937 0.39011993 # 232 Untitled_1::H12
0.06915602 0.31690483 0.16202593 # 233 Untitled_1::H13
0.95562412 0.35160207 0.25909507 # 234 Untitled_1::H14
0.11467717 0.29779445 0.46300967 # 235 Untitled_1::H15
0.22814593 0.26751733 0.36707157 # 236 Untitled_1::H16
0.27808101 0.05914166 0.39220272 # 237 Untitled_1::H17
0.18320037 0.14347769 0.30796147 # 238 Untitled_1::H18
0.38959114 0.26673118 0.19828729 # 239 Untitled_1::H19
0.48434216 0.18099977 0.28116416 # 240 Untitled_1::H20
0.94968122 0.20869243 0.46257872 # 241 Untitled_1::H22
0.91812722 0.27842127 0.54099463 # 242 Untitled_1::H23
0.02378197 0.26674269 0.51847671 # 243 Untitled_1::H24
0.86362887 0.28048539 0.35332059 # 244 Untitled_1::H25
0.87085789 0.38877677 0.34248610 # 245 Untitled_1::H26
0.82483441 0.34598504 0.43156435 # 246 Untitled_1::H27
0.97360754 0.71072020 0.89254024 # 247 Untitled_2::H1
0.74575609 0.61957165 0.08229622 # 248 Untitled_2::H3
0.11878654 0.26766895 0.87718141 # 249 Untitled_2::H4
0.07183810 0.41092956 0.90027113 # 250 Untitled_2::H5
0.86922792 0.32214041 0.04428757 # 251 Untitled_2::H7
0.91705079 0.17870220 0.02307959 # 252 Untitled_2::H8
0.09974088 0.12503315 0.65229843 # 253 Untitled_2::H9
0.00618141 0.13106276 0.77254134 # 254 Untitled_2::H10
0.21346079 0.10679768 0.93410024 # 255 Untitled_2::H11
0.30668137 0.10061374 0.81345482 # 256 Untitled_2::H12
0.37511254 0.91019920 0.47345689 # 257 Untitled_2::H13
0.37716888 0.04744240 0.54086907 # 258 Untitled_2::H14
0.15897539 0.98599972 0.67591182 # 259 Untitled_2::H15
0.15564534 0.84935142 0.60834147 # 260 Untitled_2::H16
0.40984572 0.88159637 0.26463988 # 261 Untitled_2::H17
0.31961583 0.90434254 0.38704042 # 262 Untitled_2::H18
0.34169226 0.64804223 0.44991846 # 263 Untitled_2::H19
0.42989711 0.62490329 0.32751271 # 264 Untitled_2::H20
0.28057603 0.17272654 0.53392201 # 265 Untitled_2::H22
0.23670201 0.23395841 0.61249215 # 266 Untitled_2::H23
0.17702134 0.15663952 0.56468118 # 267 Untitled_2::H24
0.39519481 0.13253512 0.62666228 # 268 Untitled_2::H25
0.37424413 0.08914691 0.72453116 # 269 Untitled_2::H26
0.35297363 0.19460715 0.70586648 # 270 Untitled_2::H27
0.42878232 0.07797777 0.37887886 # 271 H_head
0.75911931 0.92856367 0.99140142 # 272 H_tail
0.59274526 0.10139035 0.47584077 # 273 Untitled_1::H1
0.40773193 0.35066354 0.49490398 # 274 Untitled_1::H3
0.45024979 0.00588851 0.92524641 # 275 Untitled_1::H4
0.49795902 0.04267621 0.78504529 # 276 Untitled_1::H5
0.35929496 0.26570146 0.79629918 # 277 Untitled_1::H7
0.31888190 0.23354950 0.94050337 # 278 Untitled_1::H8
0.61646042 0.97356313 0.05774875 # 279 Untitled_1::H9
0.50664001 0.04163278 0.97750312 # 280 Untitled_1::H10
0.37839760 0.10135704 0.19982363 # 281 Untitled_1::H11
0.49116923 0.03636008 0.28090522 # 282 Untitled_1::H12
0.58789118 0.99410469 0.50437143 # 283 Untitled_1::H13
0.65526385 0.02426886 0.37067288 # 284 Untitled_1::H14
0.52368074 0.82441947 0.25943984 # 285 Untitled_1::H15
0.45368847 0.79623487 0.39168604 # 286 Untitled_1::H16
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