4510724 -OEChem-05211316403D 46 48 0 0 0 0 0 0 0999 V2000 4.1075 4.3727 0.3461 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.5797 0.0869 -0.2019 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9000 4.0713 -0.6652 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6919 -3.2494 -0.1011 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4697 1.5249 0.1174 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5417 -1.0926 -0.2306 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5838 2.6195 0.3645 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5924 3.5549 0.4002 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1375 1.7985 0.2312 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6727 -2.2512 -0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3645 -3.2501 0.8228 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6688 -2.5084 0.8391 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9317 -0.9506 -0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5748 -0.0867 -0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2208 -0.4215 -0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9616 1.2532 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2537 0.5836 -0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9945 2.2584 -0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6620 1.9013 -0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6320 2.9710 -0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9243 3.1844 0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9170 -2.6870 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0857 -1.2644 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9082 -3.6226 -0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3328 1.0673 0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0624 -0.4001 0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2458 -4.8722 -0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8994 -4.5912 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9155 -2.6246 -1.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3843 -4.2983 0.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6466 -3.0071 1.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8127 -1.7649 1.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5644 -3.0594 0.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1785 -2.0431 -0.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9053 -1.4616 -0.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9891 1.5893 -0.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2107 0.2858 -0.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3105 3.2972 -0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7177 1.7814 0.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3123 4.5268 0.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2869 1.2466 0.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1089 -0.8970 -0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9752 -3.4491 -0.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0310 -0.7375 0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6936 -5.8545 -0.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0082 -5.2011 -0.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 13 2 0 0 0 0 3 20 2 0 0 0 0 4 22 1 0 0 0 0 4 28 1 0 0 0 0 5 25 2 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 34 1 0 0 0 0 7 8 1 0 0 0 0 7 20 1 0 0 0 0 7 39 1 0 0 0 0 8 21 1 0 0 0 0 8 40 1 0 0 0 0 9 21 1 0 0 0 0 9 25 1 0 0 0 0 9 41 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 16 18 2 0 0 0 0 16 36 1 0 0 0 0 17 19 2 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 26 2 0 0 0 0 23 42 1 0 0 0 0 24 27 1 0 0 0 0 24 43 1 0 0 0 0 25 26 1 0 0 0 0 26 44 1 0 0 0 0 27 28 2 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > 4510724 > 1 > 1 32 18 20 46 42 26 39 45 34 43 36 30 33 5 17 27 31 16 29 7 40 44 23 41 10 19 9 13 38 37 15 6 22 28 2 25 8 24 12 35 21 3 11 14 4 > 46 1 -0.38 10 -0.1 11 -0.2 12 -0.2 13 0.63 14 0.12 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.09 2 -0.57 20 0.54 21 0.5 22 0.09 23 -0.11 24 -0.15 25 0.62 26 -0.14 27 -0.15 28 -0.01 29 0.1 3 -0.57 30 0.1 31 0.1 32 0.1 33 0.1 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.37 4 -0.28 40 0.37 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.57 6 -0.55 7 -0.43 8 -0.43 9 -0.49 > 11.6 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 donor 1 9 donor 5 4 22 24 27 28 rings 6 14 15 16 17 18 19 rings > 28 > 0 > 0 > 0 > 1 > 0 > 1 > 25 > 0044D40400000001 > 70.7093 > 57.399 > 10075450 59 17915478107576435983 10319688 140 18410855507974500648 11197282 1 18338516339716736726 11409948 35 18411696613617761711 11409948 41 18126828608248092783 117089 54 18340210687341225182 11828042 200 18052836758509360398 11963148 33 18339637966047185519 12107183 9 18055926393897112841 12841400 136 18337667508087472886 13533116 47 18410013268586298524 1361 2 18267019647027489826 13911852 28 18411697690805019141 13989917 61 18337955708930169594 14556957 393 13407612469784470015 14866123 147 17838617755941931313 15019793 15 18268708497083959015 15320467 1 18411416228792838350 15400415 2 17835236027647684897 15467298 65 17912633907091908959 17492 89 18339077091021228028 19301676 85 17617652164351138255 21130935 74 18340490079901557345 21682296 61 18408888469108994579 229767 8 18339648828087977046 23559900 14 18267010670704694180 23569914 152 17836327534204625269 2835820 90 17605855809182430691 345986 75 17704357671000325624 404807 14 18266746783671236955 44344687 77 18260841401556419075 4756088 132 18337942429282031123 50009960 94 18043508578592927370 56611832 218 17614281491251010907 56633871 153 18197223537744003449 6422251 121 18334853875064260115 6441014 3 17979071579419892890 6700243 42 17385989672852387277 70251023 43 18410013234591096768 7970288 3 18195524788553340322 9555976 147 17489038067777083665 9831232 110 18335701680376091461 9980921 52 17915998309825401031 > 536.68 19.98 7.59 0.7 21.48 2.29 0.04 23.95 1.78 -12.29 0.3 0.37 0.04 2.18 > 1129.281 > 302.3 > 2 5 10 $$$$