54712473 -OEChem-04262402313D 48 51 0 0 0 0 0 0 0999 V2000 5.7556 -2.6591 1.3458 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0220 -1.2723 0.2502 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8268 -2.7397 -0.8203 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0814 -0.6644 -2.5106 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3112 2.3489 0.9628 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9413 0.1264 1.1689 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6724 0.9209 -0.7987 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0187 2.1233 -1.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9867 -1.1875 0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3858 -1.4227 -0.6483 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6889 -0.3140 -1.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7329 2.4934 -0.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3367 1.2006 0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3113 1.5712 -0.6824 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5063 1.9165 -0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6380 -2.2481 1.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4890 -2.7047 -1.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5822 3.7608 -0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5704 0.3598 2.4682 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5895 0.9602 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6571 3.1839 0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6128 4.1060 0.4433 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7118 -3.5162 0.6858 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1431 -3.7428 -0.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9115 1.4045 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3121 -0.4062 0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.8837 0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9559 0.4827 0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3564 -1.3281 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7948 -1.8694 0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7240 2.9654 -1.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8145 1.9783 -2.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1863 0.6069 -1.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1107 -2.1164 2.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0513 -2.9196 -2.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3869 4.4899 -0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0999 -0.2793 3.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6424 0.1514 2.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4522 1.3980 2.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5569 3.4869 1.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7269 5.0905 0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2209 -4.3210 1.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2041 -4.7261 -1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1769 2.4564 -0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2986 -0.7980 0.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5734 0.0862 -2.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9789 0.8485 0.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1308 -2.3906 0.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 30 1 0 0 0 0 3 30 1 0 0 0 0 4 11 1 0 0 0 0 4 46 1 0 0 0 0 5 13 2 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 16 2 0 0 0 0 10 11 1 0 0 0 0 10 17 2 0 0 0 0 12 14 2 0 0 0 0 12 18 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 15 20 1 0 0 0 0 15 21 2 0 0 0 0 16 23 1 0 0 0 0 16 34 1 0 0 0 0 17 24 1 0 0 0 0 17 35 1 0 0 0 0 18 22 2 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 24 2 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 25 28 1 0 0 0 0 25 44 1 0 0 0 0 26 29 2 0 0 0 0 26 45 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 M END > 54712473 > 0.8 > 1 13 8 9 12 6 3 14 5 2 4 7 11 10 > 41 1 -0.34 10 0.03 11 0.05 12 -0.14 13 0.62 14 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.3 2 -0.34 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.14 28 -0.15 29 -0.15 3 -0.34 30 1.16 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.53 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.45 47 0.15 48 0.15 5 -0.57 6 -0.48 7 -0.12 8 0.28 9 0.12 > 4 > 6 1 4 donor 1 5 acceptor 6 12 14 15 18 21 22 rings 6 20 25 26 27 28 29 rings 6 6 7 9 10 11 13 rings 6 9 10 16 17 23 24 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0342D89900000001 > 88.3786 > 30.471 > 10010297 198 17536624007694701501 10305334 12 18340496569397337739 10622 236 17412447414689483479 10675989 125 16391257874141405532 10928967 22 18407477769309422082 117089 54 18336837471556277626 12107183 9 18341909497763041865 12422481 6 17489310746381567286 12559416 138 18341316882249779510 12633257 1 18200328692304687633 13103583 49 18200889430028295881 13383661 66 17172940796726381667 13533116 47 17978794833422961155 14114206 34 17095235900229538617 14279260 333 18044087957197474778 14844126 61 18264204708150272017 14950920 106 17775009015462213401 15064986 96 17774739618160080341 15361156 5 17894925030658313044 15467298 65 17826787037562515914 15728490 83 18262236603922568554 16110190 28 18343026575152774240 16728300 4 18126852831816422055 17138139 8 17749101176418005114 17492 89 18194683894102228051 17780758 139 18130788940696193057 19246450 95 18125741006369319929 19315092 285 17485652877354321579 20775530 9 18260259785041683947 21365058 27 17181104738950038532 22950370 63 18410580604123712108 229767 44 18127427661216419665 23559900 14 18267573775630229665 23569914 2 13971186808276876131 24893989 43 17049938495067071718 2838139 119 9439409021178203180 3383291 50 18267293245609478173 3711267 37 13109804282799611058 3737641 26 18409732897854266852 3886686 26 18341063951809340091 437795 96 18056201258908625014 4409770 3 18118115875597311725 44880168 125 17418383484646305878 4616759 239 17915442927635367216 463206 1 18334581260604925346 484985 159 18335132056291099991 5104073 3 18201433697137574544 5486654 36 18410857668105628265 563151 74 15266786503010474215 56633871 153 18413114970014986883 6034566 193 8357992095131451183 6201320 221 17406823464501637999 6431902 208 18335414673666138862 6703917 75 17331688349890795384 7097593 13 18199198463139947513 7970288 3 18409165541053643602 9555976 147 17487361445911303155 > 578.85 13.91 5.06 1.48 14.94 0.8 0.02 -16.45 3.75 -0.32 0.14 -2.16 -0.13 -0.56 > 1286.937 > 309.7 > 2 5 10 $$$$