Optical_PMDABAPP_2_3chains_geomfrom958
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
0.07308875 0.33521843 0.00610856 # 1 Untitled_1::C1
0.10108941 0.25432423 0.01204498 # 2 Untitled_1::C2
0.04837809 0.18798164 0.01108454 # 3 Untitled_1::C3
0.99587913 0.35470461 0.97754581 # 4 Untitled_1::C4
0.94748467 0.28632929 0.96328767 # 5 Untitled_1::C5
0.96822894 0.20736743 0.99116228 # 6 Untitled_1::C6
0.14408727 0.38991595 0.01396087 # 7 Untitled_1::C7
0.18864219 0.25591233 0.99224182 # 8 Untitled_1::C8
0.89580448 0.15323779 0.97581827 # 9 Untitled_1::C9
0.87831271 0.27793074 0.90767416 # 10 Untitled_1::C10
0.76862590 0.17513276 0.88912086 # 11 Untitled_1::C11
0.74699104 0.09324327 0.87914912 # 12 Untitled_1::C12
0.67023468 0.07425936 0.84745098 # 13 Untitled_1::C13
0.71465996 0.23724357 0.86507286 # 14 Untitled_1::C14
0.64069340 0.21750212 0.83024494 # 15 Untitled_1::C15
0.61773339 0.13650489 0.82152685 # 16 Untitled_1::C16
0.51483873 0.04927151 0.77122614 # 17 Untitled_1::C17
0.48855099 0.00447587 0.83895449 # 18 Untitled_1::C18
0.46172951 0.92442248 0.82731010 # 19 Untitled_1::C19
0.50953641 0.01778637 0.69271637 # 20 Untitled_1::C20
0.47926572 0.93854569 0.68218260 # 21 Untitled_1::C21
0.45922422 0.88845662 0.74879264 # 22 Untitled_1::C22
0.43418684 0.79834880 0.74121751 # 23 Untitled_1::C23
0.43345507 0.76961503 0.65347667 # 24 Untitled_1::C24
0.37017193 0.72084235 0.62304516 # 25 Untitled_1::C25
0.35825745 0.71539214 0.53941773 # 26 Untitled_1::C26
0.49950268 0.78575553 0.60080781 # 27 Untitled_1::C27
0.49197991 0.77482064 0.51676528 # 28 Untitled_1::C28
0.41638226 0.75002121 0.48766855 # 29 Untitled_1::C29
0.37735412 0.67682503 0.37763444 # 30 Untitled_1::C30
0.41824381 0.60876490 0.41263701 # 31 Untitled_1::C31
0.38496731 0.53378438 0.40152517 # 32 Untitled_1::C32
0.30958158 0.66888082 0.32495383 # 33 Untitled_1::C33
0.28349764 0.59199934 0.30546422 # 34 Untitled_1::C34
0.31949421 0.51837624 0.34249077 # 35 Untitled_1::C35
0.49868946 0.74291495 0.77889514 # 36 Untitled_1::C36
0.35251865 0.78708187 0.78801850 # 37 Untitled_1::C37
0.19763518 0.25914941 0.60669282 # 38 Untitled_2::C1
0.12618314 0.30084810 0.58390115 # 39 Untitled_2::C2
0.05967086 0.25891345 0.54982181 # 40 Untitled_2::C3
0.21345273 0.17904547 0.58588201 # 41 Untitled_2::C4
0.15127979 0.13976684 0.54483720 # 42 Untitled_2::C5
0.07390622 0.17580277 0.53536953 # 43 Untitled_2::C6
0.24921953 0.31095841 0.65852820 # 44 Untitled_2::C7
0.13820560 0.38611090 0.61175150 # 45 Untitled_2::C8
0.01656679 0.10749709 0.52366007 # 46 Untitled_2::C9
0.14507523 0.05579552 0.51316424 # 47 Untitled_2::C10
0.03192825 0.95399250 0.51775741 # 48 Untitled_2::C11
0.94952430 0.93695376 0.50015750 # 49 Untitled_2::C12
0.92894477 0.86090106 0.46888890 # 50 Untitled_2::C13
0.08771793 0.88893219 0.52455153 # 51 Untitled_2::C14
0.06761672 0.81281235 0.49213528 # 52 Untitled_2::C15
0.99119349 0.80405102 0.45480650 # 53 Untitled_2::C16
0.92733875 0.73636451 0.34180206 # 54 Untitled_2::C17
0.89526948 0.80599931 0.30432362 # 55 Untitled_2::C18
0.82549427 0.79672767 0.25611586 # 56 Untitled_2::C19
0.90685932 0.65879945 0.31267026 # 57 Untitled_2::C20
0.83699508 0.65078177 0.26586044 # 58 Untitled_2::C21
0.78809974 0.71991774 0.24964477 # 59 Untitled_2::C22
0.70295530 0.70418689 0.21560899 # 60 Untitled_2::C23
0.65278923 0.63317830 0.25273196 # 61 Untitled_2::C24
0.58005092 0.61711751 0.21365293 # 62 Untitled_2::C25
0.52066837 0.55474922 0.24258503 # 63 Untitled_2::C26
0.67186054 0.58370925 0.32187545 # 64 Untitled_2::C27
0.61843800 0.52369640 0.35273491 # 65 Untitled_2::C28
0.54465233 0.50932223 0.31562981 # 66 Untitled_2::C29
0.43122456 0.41587599 0.28259374 # 67 Untitled_2::C30
0.35012436 0.46198296 0.27135251 # 68 Untitled_2::C31
0.28452019 0.40983260 0.23470214 # 69 Untitled_2::C32
0.41830411 0.32792364 0.30892061 # 70 Untitled_2::C33
0.35201689 0.28706202 0.27991513 # 71 Untitled_2::C34
0.28549095 0.32713719 0.23606064 # 72 Untitled_2::C35
0.64451069 0.77853755 0.20458765 # 73 Untitled_2::C36
0.73081937 0.68305631 0.12954021 # 74 Untitled_2::C37
0.95108231 0.37239290 0.70001092 # 75 Untitled_1::C1
0.01669800 0.33563765 0.74185094 # 76 Untitled_1::C2
0.08095596 0.38097569 0.77502739 # 77 Untitled_1::C3
0.94087238 0.45533292 0.69171344 # 78 Untitled_1::C4
0.00151651 0.49889959 0.73023665 # 79 Untitled_1::C5
0.07260418 0.46517720 0.76513213 # 80 Untitled_1::C6
0.89377649 0.31014698 0.67254327 # 81 Untitled_1::C7
0.00265082 0.24631682 0.74004960 # 82 Untitled_1::C8
0.13249773 0.53416756 0.76786435 # 83 Untitled_1::C9
0.00415072 0.58649921 0.74058055 # 84 Untitled_1::C10
0.11354704 0.68582903 0.73745300 # 85 Untitled_1::C11
0.17821481 0.69646442 0.68350028 # 86 Untitled_1::C12
0.20454297 0.77507606 0.66577231 # 87 Untitled_1::C13
0.07027817 0.75384494 0.76695015 # 88 Untitled_1::C14
0.09762153 0.83271625 0.75021859 # 89 Untitled_1::C15
0.16827947 0.84254613 0.70272326 # 90 Untitled_1::C16
0.26615275 0.94358423 0.65020450 # 91 Untitled_1::C17
0.29052337 0.90950645 0.57520170 # 92 Untitled_1::C18
0.33719275 0.95607732 0.52110851 # 93 Untitled_1::C19
0.30446060 0.01536114 0.67653948 # 94 Untitled_1::C20
0.35196861 0.05946043 0.62183134 # 95 Untitled_1::C21
0.36068198 0.03605671 0.53952351 # 96 Untitled_1::C22
0.39048348 0.09621919 0.47395255 # 97 Untitled_1::C23
0.47057470 0.13071915 0.50390383 # 98 Untitled_1::C24
0.54223922 0.10379390 0.46772662 # 99 Untitled_1::C25
0.61704769 0.13562861 0.49035004 # 100 Untitled_1::C26
0.47584248 0.18869332 0.56735904 # 101 Untitled_1::C27
0.55104357 0.21853361 0.59362931 # 102 Untitled_1::C28
0.62197522 0.19436265 0.55232440 # 103 Untitled_1::C29
0.74957454 0.22564732 0.50569399 # 104 Untitled_1::C30
0.78868018 0.15157357 0.49041326 # 105 Untitled_1::C31
0.82284153 0.13590997 0.41383540 # 106 Untitled_1::C32
0.75111136 0.28843226 0.44821383 # 107 Untitled_1::C33
0.78493271 0.27136874 0.37228464 # 108 Untitled_1::C34
0.81928365 0.19560308 0.35322464 # 109 Untitled_1::C35
0.39592241 0.05513199 0.38989452 # 110 Untitled_1::C36
0.33456900 0.17047522 0.45861855 # 111 Untitled_1::C37
0.21195902 0.02145918 0.24581805 # 112 Untitled_2::C1
0.14285386 0.06855141 0.26673955 # 113 Untitled_2::C2
0.13887312 0.15242912 0.25073774 # 114 Untitled_2::C3
0.27678012 0.05651110 0.20288506 # 115 Untitled_2::C4
0.27391075 0.14010533 0.18290616 # 116 Untitled_2::C5
0.20791427 0.18914588 0.21220178 # 117 Untitled_2::C6
0.19828741 0.93682433 0.27802347 # 118 Untitled_2::C7
0.08243002 0.01481514 0.31009067 # 119 Untitled_2::C8
0.21013888 0.28125467 0.20543909 # 120 Untitled_2::C9
0.33889033 0.17435033 0.12478294 # 121 Untitled_2::C10
0.34709460 0.28966222 0.03089533 # 122 Untitled_2::C11
0.29565050 0.36497686 0.00924549 # 123 Untitled_2::C12
0.32038645 0.41787372 0.93809187 # 124 Untitled_2::C13
0.41172531 0.27242071 0.97551160 # 125 Untitled_2::C14
0.43441722 0.33115669 0.91753726 # 126 Untitled_2::C15
0.39740780 0.41118895 0.90626485 # 127 Untitled_2::C16
0.48562196 0.54543754 0.87297907 # 128 Untitled_2::C17
0.48628741 0.61187774 0.92975906 # 129 Untitled_2::C18
0.55316990 0.66518801 0.93800330 # 130 Untitled_2::C19
0.54795000 0.55326155 0.81572476 # 131 Untitled_2::C20
0.61525965 0.60569967 0.82497521 # 132 Untitled_2::C21
0.62264213 0.66353993 0.88819808 # 133 Untitled_2::C22
0.69584876 0.72270493 0.90364713 # 134 Untitled_2::C23
0.70851835 0.79646838 0.85041700 # 135 Untitled_2::C24
0.79339843 0.81751596 0.82489622 # 136 Untitled_2::C25
0.80176359 0.89274797 0.77711907 # 137 Untitled_2::C26
0.64477713 0.84700151 0.82925540 # 138 Untitled_2::C27
0.65642419 0.90307583 0.76633872 # 139 Untitled_2::C28
0.73436446 0.91799263 0.73424830 # 140 Untitled_2::C29
0.79143723 0.02453811 0.66734580 # 141 Untitled_2::C30
0.75057718 0.09753823 0.68034592 # 142 Untitled_2::C31
0.79558795 0.16722629 0.69522011 # 143 Untitled_2::C32
0.87662994 0.01767954 0.66913948 # 144 Untitled_2::C33
0.92207702 0.08777592 0.68550115 # 145 Untitled_2::C34
0.88104125 0.16198859 0.69583998 # 146 Untitled_2::C35
0.68720046 0.77226525 0.98324961 # 147 Untitled_2::C36
0.77267662 0.66974140 0.91068795 # 148 Untitled_2::C37
0.42755124 0.54529447 0.12721754 # 149 Untitled_1::C1
0.42510836 0.51431247 0.04915508 # 150 Untitled_1::C2
0.35940864 0.54305892 0.99904665 # 151 Untitled_1::C3
0.37666184 0.61058273 0.15494580 # 152 Untitled_1::C4
0.30402163 0.62306423 0.11162903 # 153 Untitled_1::C5
0.29679617 0.58616544 0.03451352 # 154 Untitled_1::C6
0.49318751 0.49737055 0.17301923 # 155 Untitled_1::C7
0.50241333 0.46456685 0.03871297 # 156 Untitled_1::C8
0.22047907 0.61457931 0.99511542 # 157 Untitled_1::C9
0.22742049 0.67145712 0.12569686 # 158 Untitled_1::C10
0.10370615 0.70140582 0.03818237 # 159 Untitled_1::C11
0.09560497 0.75125054 0.96816895 # 160 Untitled_1::C12
0.02274213 0.79103360 0.95212115 # 161 Untitled_1::C13
0.03639079 0.69277085 0.09145596 # 162 Untitled_1::C14
0.96237001 0.73092997 0.07433286 # 163 Untitled_1::C15
0.95179324 0.78081248 0.00242303 # 164 Untitled_1::C16
0.80995613 0.75921307 0.75133079 # 165 Untitled_1::C17
0.87164321 0.76494771 0.69161453 # 166 Untitled_1::C18
0.86430713 0.71993513 0.61944541 # 167 Untitled_1::C19
0.74505436 0.70675219 0.73566953 # 168 Untitled_1::C20
0.74141477 0.65745430 0.66841056 # 169 Untitled_1::C21
0.79682210 0.66826063 0.60597899 # 170 Untitled_1::C22
0.76485757 0.64926309 0.52212255 # 171 Untitled_1::C23
0.73737737 0.73474945 0.49226795 # 172 Untitled_1::C24
0.73677404 0.75140895 0.40930609 # 173 Untitled_1::C25
0.70166173 0.82219542 0.37823000 # 174 Untitled_1::C26
0.70612277 0.79603035 0.54464481 # 175 Untitled_1::C27
0.66928798 0.86692837 0.51405293 # 176 Untitled_1::C28
0.66489358 0.87851375 0.42965959 # 177 Untitled_1::C29
0.57598011 0.93230781 0.32943348 # 178 Untitled_1::C30
0.59508909 0.96170984 0.25156433 # 179 Untitled_1::C31
0.53998376 0.94827073 0.18709892 # 180 Untitled_1::C32
0.50214630 0.89166404 0.34336835 # 181 Untitled_1::C33
0.44764832 0.87812871 0.27904947 # 182 Untitled_1::C34
0.46676815 0.90586222 0.20041894 # 183 Untitled_1::C35
0.83105755 0.60353424 0.47438798 # 184 Untitled_1::C36
0.68723379 0.59572604 0.52003004 # 185 Untitled_1::C37
0.83925644 0.50275167 0.91523454 # 186 Untitled_2::C1
0.77234006 0.48924181 0.96733438 # 187 Untitled_2::C2
0.69785214 0.46528028 0.93582272 # 188 Untitled_2::C3
0.83339744 0.49853285 0.83044084 # 189 Untitled_2::C4
0.75891898 0.47075492 0.79794492 # 190 Untitled_2::C5
0.69594976 0.45050444 0.85220775 # 191 Untitled_2::C6
0.90666900 0.53947295 0.96419606 # 192 Untitled_2::C7
0.79460350 0.51754675 0.05086387 # 193 Untitled_2::C8
0.62838763 0.41652282 0.80522456 # 194 Untitled_2::C9
0.72508301 0.46049095 0.71241779 # 195 Untitled_2::C10
0.57858221 0.41923626 0.66300339 # 196 Untitled_2::C11
0.49635364 0.41889115 0.68981725 # 197 Untitled_2::C12
0.43104729 0.41118916 0.63602631 # 198 Untitled_2::C13
0.59203907 0.40939505 0.57917235 # 199 Untitled_2::C14
0.52654648 0.39693984 0.52511661 # 200 Untitled_2::C15
0.44512673 0.39745089 0.55341460 # 201 Untitled_2::C16
0.30379690 0.40665086 0.49914577 # 202 Untitled_2::C17
0.28485903 0.48685741 0.52473661 # 203 Untitled_2::C18
0.21191333 0.52332487 0.49895989 # 204 Untitled_2::C19
0.24596107 0.36344612 0.45301032 # 205 Untitled_2::C20
0.17381345 0.40236407 0.42678417 # 206 Untitled_2::C21
0.15687731 0.48446263 0.44524452 # 207 Untitled_2::C22
0.08439513 0.53343892 0.41055414 # 208 Untitled_2::C23
0.03064174 0.48306799 0.35132705 # 209 Untitled_2::C24
0.02088649 0.49770358 0.26690972 # 210 Untitled_2::C25
0.96400572 0.45457833 0.21836205 # 211 Untitled_2::C26
0.98488843 0.41731538 0.38225963 # 212 Untitled_2::C27
0.93129645 0.37113438 0.33421903 # 213 Untitled_2::C28
0.91576417 0.39247023 0.25239050 # 214 Untitled_2::C29
0.78184977 0.36560663 0.18253998 # 215 Untitled_2::C30
0.72513908 0.39700369 0.23806846 # 216 Untitled_2::C31
0.64429308 0.41117774 0.21496969 # 217 Untitled_2::C32
0.74949425 0.34396843 0.10533772 # 218 Untitled_2::C33
0.67034572 0.36775141 0.08048646 # 219 Untitled_2::C34
0.61831949 0.41311307 0.13320018 # 220 Untitled_2::C35
0.03034878 0.56013646 0.48333859 # 221 Untitled_2::C36
0.11402628 0.61264004 0.36875070 # 222 Untitled_2::C37
0.06933066 0.12576440 0.02120619 # 223 Untitled_1::H1
0.97986884 0.41656217 0.95860291 # 224 Untitled_1::H3
0.65441347 0.01050082 0.84011914 # 225 Untitled_1::H4
0.79061954 0.04499200 0.89332990 # 226 Untitled_1::H5
0.73316230 0.30077965 0.86945967 # 227 Untitled_1::H7
0.59916297 0.26375668 0.80751567 # 228 Untitled_1::H8
0.44127768 0.88963585 0.88080473 # 229 Untitled_1::H9
0.49056706 0.03251922 0.89967827 # 230 Untitled_1::H10
0.52989019 0.05384788 0.64018628 # 231 Untitled_1::H11
0.47183129 0.91689466 0.61957814 # 232 Untitled_1::H12
0.30336996 0.68772048 0.51316775 # 233 Untitled_1::H13
0.32703257 0.69129557 0.66419815 # 234 Untitled_1::H14
0.55710844 0.81013255 0.62419796 # 235 Untitled_1::H15
0.54323274 0.78709857 0.47607504 # 236 Untitled_1::H16
0.41240485 0.48070877 0.42888190 # 237 Untitled_1::H17
0.46711027 0.61699515 0.45768677 # 238 Untitled_1::H18
0.27881601 0.72275823 0.30045416 # 239 Untitled_1::H19
0.23391717 0.58264451 0.26208121 # 240 Untitled_1::H20
0.48341605 0.67882484 0.76634852 # 241 Untitled_1::H22
0.50160329 0.75116922 0.84502143 # 242 Untitled_1::H23
0.55903501 0.75448607 0.75206726 # 243 Untitled_1::H24
0.32022247 0.73009082 0.77283325 # 244 Untitled_1::H25
0.31154788 0.83876229 0.77563467 # 245 Untitled_1::H26
0.36349754 0.78502305 0.85456220 # 246 Untitled_1::H27
0.00009751 0.28605726 0.53826321 # 247 Untitled_2::H1
0.26872003 0.14810595 0.60459891 # 248 Untitled_2::H3
0.86588108 0.84874170 0.45099871 # 249 Untitled_2::H4
0.90380232 0.98461714 0.50725163 # 250 Untitled_2::H5
0.14827298 0.89853918 0.55079500 # 251 Untitled_2::H7
0.11024324 0.76129920 0.49298306 # 252 Untitled_2::H8
0.79609858 0.85178718 0.23203224 # 253 Untitled_2::H9
0.91887753 0.86704068 0.31723089 # 254 Untitled_2::H10
0.94091849 0.60499951 0.33199784 # 255 Untitled_2::H11
0.81512133 0.58995722 0.24767887 # 256 Untitled_2::H12
0.46249868 0.58737493 0.25734292 # 257 Untitled_2::H13
0.56109461 0.64870676 0.15728316 # 258 Untitled_2::H14
0.73095537 0.58900490 0.35075360 # 259 Untitled_2::H15
0.63493009 0.48269064 0.40294223 # 260 Untitled_2::H16
0.23031889 0.44183296 0.21272572 # 261 Untitled_2::H17
0.36541544 0.50912397 0.22643182 # 262 Untitled_2::H18
0.46242382 0.30073215 0.35063885 # 263 Untitled_2::H19
0.34377298 0.22219019 0.29191210 # 264 Untitled_2::H20
0.60654568 0.77105936 0.14903216 # 265 Untitled_2::H22
0.67814774 0.83648454 0.19559324 # 266 Untitled_2::H23
0.60132810 0.78635790 0.25548817 # 267 Untitled_2::H24
0.68088374 0.65421344 0.09513867 # 268 Untitled_2::H25
0.78161047 0.64085883 0.13149484 # 269 Untitled_2::H26
0.75313418 0.74008179 0.10273026 # 270 Untitled_2::H27
0.27271152 0.48349814 0.37506103 # 271 H_head
0.22746240 0.43811447 0.69133526 # 272 H_tail
0.13385946 0.35207093 0.80330894 # 273 Untitled_1::H1
0.88836001 0.48282387 0.66088188 # 274 Untitled_1::H3
0.25887011 0.78310936 0.62963089 # 275 Untitled_1::H4
0.20922677 0.64297916 0.65824625 # 276 Untitled_1::H5
0.01709941 0.74407598 0.80554498 # 277 Untitled_1::H7
0.06737359 0.88602929 0.77708611 # 278 Untitled_1::H8
0.34766660 0.93074553 0.46041990 # 279 Untitled_1::H9
0.26827365 0.85176272 0.55163592 # 280 Untitled_1::H10
0.29458012 0.03780533 0.73865684 # 281 Untitled_1::H11
0.38048913 0.11502477 0.64488787 # 282 Untitled_1::H12
0.67020201 0.11599149 0.45609593 # 283 Untitled_1::H13
0.54081554 0.05918665 0.41863310 # 284 Untitled_1::H14
0.42135263 0.21387898 0.59666125 # 285 Untitled_1::H15
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