62023218 -OEChem-04252407533D 38 40 0 0 0 0 0 0 0999 V2000 -0.1212 -0.1111 -1.4568 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1495 -0.0601 0.4831 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7112 0.7503 0.4162 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5485 -0.3382 0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8075 0.1433 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6961 1.5571 -0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3095 0.7035 0.7721 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3958 1.9001 0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2901 -1.6983 0.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8620 -0.7758 -0.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5764 0.2198 -0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7749 2.4963 -0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3514 -2.5912 0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6183 -2.1393 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0508 0.1467 -0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5887 0.5184 1.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8905 -0.2942 -1.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9659 0.4489 1.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2677 -0.3640 -0.9538 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8054 0.0077 0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9492 -0.5199 -0.6055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2162 0.0369 1.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0115 1.7175 1.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9055 2.8646 0.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3070 -2.0592 0.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8552 -0.4393 -0.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4192 3.5318 -0.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1679 2.2604 -1.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5985 2.4363 0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1843 -3.6547 0.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4277 -2.8527 -0.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9735 0.8657 1.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4943 -0.5892 -2.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3795 0.7392 2.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8617 -0.7154 -1.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9907 -0.5103 -0.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7092 -1.5548 -0.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8856 0.1559 -1.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 9 2 0 0 0 0 5 6 1 0 0 0 0 5 10 2 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 11 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 13 1 0 0 0 0 9 25 1 0 0 0 0 10 14 1 0 0 0 0 10 26 1 0 0 0 0 11 15 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 14 2 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 32 1 0 0 0 0 17 19 2 0 0 0 0 17 33 1 0 0 0 0 18 20 2 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 M END > 62023218 > 0.6 > 1 39 34 92 43 38 50 89 33 52 60 73 116 56 88 104 13 32 86 76 25 19 51 10 109 79 66 63 115 30 70 9 20 84 105 99 27 12 82 106 45 101 94 91 96 61 49 6 28 102 103 87 77 62 68 58 69 15 72 8 23 93 59 83 53 111 35 64 18 113 114 80 108 110 54 2 31 24 107 17 100 98 41 44 37 95 112 90 85 22 46 3 71 65 36 67 4 11 55 75 42 57 14 97 48 29 47 5 81 21 16 78 26 74 40 7 > 29 1 -0.57 10 -0.15 11 0.42 12 0.18 13 -0.15 14 -0.15 15 0.09 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 0.28 24 0.15 25 0.15 26 0.15 3 0.05 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.15 6 -0.18 7 0.32 8 -0.3 9 -0.15 > 4 > 6 1 1 acceptor 1 2 acceptor 1 3 cation 5 3 4 5 6 8 rings 6 15 16 17 18 19 20 rings 6 4 5 9 10 13 14 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 03B2663200000001 > 56.5978 > 30.539 > 10411042 1 18120935006906195594 10595046 47 18341613746019542193 10693767 8 18200888271231392150 10912923 1 18060144236749305425 12107183 9 17766004895925733889 12236239 1 18131915957764037329 12596602 18 17418089905966360402 12616971 3 18130781257215997911 12670546 56 18202844344301105281 12730499 353 18187933914851676216 12788726 201 17489319572201627089 13009979 54 17773318920678514290 13167823 11 18343864411729707119 13533116 47 18341893000213077459 13583140 156 18268155434302443417 13631057 29 17909262821409422047 13675066 3 13326850045771755705 13760787 19 18201438137664149423 13760787 5 18343295972760498621 13785724 45 17696766458038845423 13836976 161 18411141342453721814 13955234 65 18409162230139825704 14341114 176 18408610270828502721 14386348 63 17240486901043975755 14573314 32 17822289050918076605 15250474 111 18058716013947571191 15961568 22 16081658884677002980 17349148 13 17203886358210715797 17834072 33 18413388748083131899 17844677 252 18334579005963327165 17857418 61 18201996616873334323 1813 80 18127421055640834694 18335252 98 18262242256769007723 19427546 62 18117560837126129704 200 152 18342173341112778137 20554085 129 17987229118875486720 20612939 158 18409732867815752444 20645477 70 18334292054918819842 21033648 29 17895180113414339749 21065198 48 18272376356209519881 21267235 1 18342742867268024774 21344244 78 18201705229259941464 220451 1 18201722894718560551 221357 26 18260827068569731525 2215653 11 17748824103703657047 23081809 10 18060701693787779409 23522609 53 17916048878817790473 23557571 272 16515682208568223886 23559900 14 18187367665867778865 239999 70 17531248370337739376 29717793 49 18202566150726641061 3004659 81 18202567254828583126 312423 11 18341622468676231192 345986 75 18128808643240673650 34797466 226 16588035614394842415 351380 3 18130785629313655519 3633792 109 18335413544511311021 4073 2 18114467872125444619 42630746 31 18410574003196503232 4340502 62 18337386145332760496 46194498 28 17749392568125912476 465052 167 18272936011622468223 474 4 18265616666191431472 5104073 3 16845286215959043067 5281201 14 18040434360986766844 542803 24 18060423534204126249 573450 72 17418092096710475419 6025842 7 18409450310723457252 6327066 14 17827366789448760060 7970288 3 18050001096002871066 8272917 22 18411703188215224686 90127 26 17894912897686859917 > 415.45 14.42 2.05 1.05 17.19 0.24 -0.03 1.72 -1.08 -4.76 0.03 0.93 -0.04 -0.9 > 908.099 > 227.1 > 2 5 10 $$$$