69973383 -OEChem-04252406283D 46 48 0 0 0 0 0 0 0999 V2000 -3.8650 0.6091 0.8907 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1007 -1.8779 1.0806 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5296 0.9090 -0.6342 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 0.9747 -0.1247 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8578 0.7918 -1.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7772 0.3700 -0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.2256 -0.9344 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5410 0.5091 0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9085 1.0366 -0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6557 -0.7498 -0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1920 0.4962 0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5612 -1.0034 -1.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8126 -1.4938 -1.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9285 -1.2184 0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0298 1.2349 1.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1492 0.4302 0.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7456 -0.4590 0.9357 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2953 0.7691 1.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7656 -0.8172 0.5438 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8402 1.5084 -0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0729 -0.9865 0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1477 1.3392 -0.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7640 0.0917 -0.4647 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3444 -2.6897 0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9289 1.8873 -1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 0.4864 -2.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0625 0.7228 0.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7298 -0.7258 -0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2929 0.8894 1.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5906 -0.5838 0.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7901 0.5808 -1.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1703 0.6632 -1.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9010 2.1327 -0.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9053 -1.5771 -2.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1268 -2.4602 -1.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2906 -2.1786 -0.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7004 2.2003 1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7284 -0.8244 1.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9263 1.3684 2.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3761 2.4880 -0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5596 -1.9553 0.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6865 2.1791 -0.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7822 -0.0400 -0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0085 -3.1892 -0.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6019 -2.0912 -0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8223 -3.4516 0.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 16 1 0 0 0 0 2 19 1 0 0 0 0 2 24 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 31 1 0 0 0 0 4 7 2 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 12 13 2 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 17 1 0 0 0 0 14 36 1 0 0 0 0 15 18 1 0 0 0 0 15 37 1 0 0 0 0 16 19 1 0 0 0 0 16 20 2 0 0 0 0 17 18 2 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 20 40 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 M END > 69973383 > 1.2 > 1 83 55 33 22 21 36 73 71 19 4 87 26 12 67 90 62 56 35 8 7 2 75 63 32 31 29 66 84 17 11 3 44 13 69 16 72 37 68 70 50 43 88 54 74 14 89 86 52 79 91 80 27 47 41 57 60 6 65 77 51 10 85 61 48 30 92 42 58 34 53 64 76 81 25 40 5 23 59 46 18 38 78 15 82 45 39 49 9 24 28 93 20 > 34 1 -0.36 11 0.31 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.08 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.28 3 -0.9 31 0.36 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 5 0.14 6 0.27 7 0.17 8 0.27 9 0.28 > 8 > 8 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 acceptor 6 10 11 14 15 17 18 rings 6 16 19 20 21 22 23 rings 6 4 7 10 11 12 13 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 042BB58700000001 > 73.2516 > 40.632 > 10 15 18060416932802410652 10162869 55 17561068233305130356 10299344 5 14129061400103467769 10638233 991 14117513263820747379 10670039 82 12540684917039418863 11135926 11 17894906314034836275 11315181 36 17632578245847868529 11638347 137 18272370841708842822 11719270 70 18412266125358104022 11724838 91 16917063369737989820 13177829 20 17489585671005350900 13835254 42 15123243074599252120 13885169 127 18333730187524348285 14251764 18 14979953674931001369 14461889 52 18273494576767578082 14849402 71 13254502197754846387 14856354 85 11239989071725410121 15119646 104 16298381332141082048 15183329 4 13767924619816662844 15188451 53 18113335297944899100 15419008 91 18335122198777647341 15840311 113 18261116310287821524 17093844 174 18411135832290190681 19377110 9 15626230086914033395 20157964 124 17489870419511954382 21150785 3 11671780485505960812 21623969 137 17846785091621080638 22224240 67 17060335223630976630 23081809 10 17240494618894615021 23559900 14 18340767152574323505 28498 318 14851601059897228520 29717793 49 15213023739372360246 3663271 9 17274831211757657803 397830 11 18270959162935710824 4073 2 18261117416948992818 4340502 62 18131070429338689702 445580 37 10303816492623259371 5085150 59 18408323298125523955 5104073 3 17845665724522967088 559249 180 18114185246492942139 5758199 1 13686299080210653157 59682541 35 17060614525148695314 59682541 52 11674874473437220616 59755656 520 14923947868928225345 6441014 3 16973937520136204734 9689198 14 9727633912292570753 99344 41 18408039593802089843 > 472.21 28.19 1.79 1.16 5.67 0.91 -0.06 1.8 5.69 1.61 0.12 -1.26 0.05 1.91 > 1006.642 > 262.5 > 2 5 10 $$$$