1048482 -OEChem-04262420033D 45 47 0 0 0 0 0 0 0999 V2000 -7.6042 0.1940 -0.0201 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.1695 -0.9884 0.5914 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1272 0.7376 -1.2538 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1482 0.3163 0.0322 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0122 -2.4280 -0.1965 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3728 1.6547 0.1847 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3896 2.6046 0.2331 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9143 -0.0295 -0.1902 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0841 0.0023 -0.0097 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5259 -0.1331 -0.0391 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1103 1.5666 0.1598 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.1544 1.1672 -0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2361 -0.6812 0.9654 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7552 0.7435 -1.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8353 -1.1260 0.5527 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6850 -0.0313 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5975 1.4894 1.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9311 1.1560 0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9901 -1.2537 -0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4634 1.1223 0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4043 -1.2875 -0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1311 -0.0994 -0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3614 -1.2552 -0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8193 -0.9683 -0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8512 -1.8124 -0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9875 -0.9727 -0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5068 0.3124 0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0700 1.8978 0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6617 1.6388 -1.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7962 -1.5626 1.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1657 0.0190 1.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8160 0.1022 -1.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1974 1.6426 -1.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3308 -1.5284 1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9068 -1.9281 -0.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6410 1.6953 1.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0784 1.1647 2.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1595 2.3966 0.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4300 2.1192 0.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5240 -2.1979 -0.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0171 2.0556 0.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8472 -2.2707 -0.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9844 0.7735 0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8361 -2.8890 -0.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0257 -1.2738 -0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 8 1 0 0 0 0 1 17 1 0 0 0 0 4 24 1 0 0 0 0 4 27 1 0 0 0 0 5 23 2 0 0 0 0 6 11 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 43 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 15 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 19 21 2 0 0 0 0 19 40 1 0 0 0 0 20 22 2 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 26 27 2 0 0 0 0 26 45 1 0 0 0 0 M CHG 2 6 -1 11 1 M END > 1048482 > 0.8 > 1 62 10 53 74 41 50 11 40 15 56 42 25 44 57 70 21 7 36 76 33 64 71 48 29 5 59 6 9 19 49 65 43 55 61 2 20 73 46 3 72 28 8 75 47 37 32 17 38 16 78 14 52 51 26 30 24 13 66 35 39 22 58 63 67 27 31 23 34 69 45 54 60 68 12 77 4 18 > 34 1 1.33 10 -0.55 11 0.96 12 0.36 13 0.36 14 0.37 15 0.37 16 0.1 17 0.11 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 0.12 23 0.71 24 0.05 25 -0.15 26 -0.15 27 0.22 3 -0.65 39 0.15 4 -0.28 40 0.15 41 0.15 42 0.15 43 0.37 44 0.15 45 0.15 5 -0.57 6 -0.52 7 -0.52 8 -0.85 9 -0.84 > 7.2 > 12 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 anion 1 7 acceptor 1 9 cation 5 4 24 25 26 27 rings 6 16 18 19 20 21 22 rings 6 8 9 12 13 14 15 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 000FFFA200000001 > 75.2426 > 61.006 > 10 15 18114179757287257194 10299344 5 17846495924379067575 10638233 991 17346880074396228648 10835480 77 18408321086116372916 11181472 205 16844744010385976969 11315181 36 18342458137249091473 11374522 174 17536886838324285404 11638347 137 16950276292272418386 12236239 1 17274820221701192551 12516196 113 18413388722060178985 13073987 5 17241320266301380051 13885169 127 18334295332458914533 14170010 4 18259987080710062196 14251764 18 17917711297147945129 14251764 46 18410573976561529539 14849402 71 18271527580478095401 14933364 13 18409167701284660020 15183329 4 16443068274732002603 15419008 47 17894624851051958941 15461852 350 16774075190192395245 15510794 2 18187367632067489066 15849732 13 18334013891235391815 16120349 18 18412822516521826684 17093844 174 17676489437589451857 18006028 8 18131349692106516977 18608769 82 18335139821660913123 195137 175 17775290448037915897 20157964 124 18412262823076600022 20238998 120 18114181921550796957 20281389 69 18260265226854827732 21130935 74 18335988558859887171 21150785 3 17847057787927198647 21267235 1 18411704248745268006 21315763 28 18410291368151302638 21521721 280 18411702079908207010 21792934 111 18341038645788250744 220451 1 16630238143344339607 22224240 67 18186239528515343371 23559900 14 18340480170462933433 249057 25 12540983941094485775 249057 3 16370733646961753879 255183 451 17558281921582426390 335352 9 18411418419304670231 34797466 226 18060142025067897446 4073 2 18260270784453474986 4325135 7 18202002127701256796 4339292 15 15792025528215856979 4340502 62 17312822663192733802 444735 82 18261397775751561148 4463277 17 18410856551139616738 5758199 1 18410576175980716547 59682541 35 18186808001959893563 6328613 192 18272373083106531451 > 504.36 27.18 1.91 0.82 2.9 0.29 0.02 7.46 -1.73 -3.05 -0.13 1.39 0.11 0.79 > 1062.997 > 285.7 > 2 5 10 $$$$