23724026 -OEChem-03282411113D 47 49 0 0 0 0 0 0 0999 V2000 7.0988 2.4517 -1.0385 F 0 0 0 0 0 0 0 0 0 0 0 0 8.1706 0.6567 -0.4610 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4566 2.0317 1.0649 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.4224 0.3084 -0.0152 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2649 2.8179 0.2692 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -2.6023 0.5073 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1530 -0.0610 -0.3733 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9955 -0.6468 -0.0194 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4409 -2.3525 0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3373 -1.4711 -0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7821 0.4573 -0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0071 -1.8988 0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7009 -0.5577 -0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3588 -0.1523 -0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9730 -2.8032 0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2702 0.7371 -0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3356 -1.0630 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6427 -2.3868 0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0125 2.2143 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -1.4113 0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4317 -0.6714 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5751 -1.3626 -0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4396 0.6824 0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8178 0.7016 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7821 -0.6682 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6465 1.3769 0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1569 4.2294 0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1086 1.4438 -0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7669 -2.3104 1.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5283 -3.3904 -0.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0910 -1.5816 -1.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3826 -1.7714 -0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6744 0.8203 -1.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6501 1.3044 0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1200 0.8839 -0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2008 -3.8382 0.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0903 -3.1497 0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3760 2.3759 0.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5443 2.6140 -0.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1123 0.3245 -0.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5636 -2.4275 -0.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5621 1.2395 0.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6835 -1.2113 -0.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6666 2.4423 0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1604 4.6327 0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5429 4.4572 1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7284 4.6935 -0.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 28 1 0 0 0 0 3 28 1 0 0 0 0 4 16 2 0 0 0 0 5 19 1 0 0 0 0 5 27 1 0 0 0 0 6 20 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 8 20 1 0 0 0 0 8 40 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 14 17 2 0 0 0 0 14 35 1 0 0 0 0 15 18 2 0 0 0 0 15 36 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 22 41 1 0 0 0 0 23 26 2 0 0 0 0 23 42 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 24 28 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > 23724026 > 1 > 1 5 13 12 8 11 10 6 9 4 3 7 2 > 36 1 -0.34 10 0.3 11 0.44 12 -0.14 13 -0.14 14 -0.15 15 -0.15 16 0.57 17 0.12 18 -0.15 19 0.34 2 -0.34 20 0.54 21 0.09 22 -0.15 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 0.28 28 1.16 3 -0.34 35 0.15 36 0.15 37 0.15 4 -0.57 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.56 6 -0.57 7 -0.66 8 -0.55 9 0.14 > 7.8 > 7 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 6 12 13 14 15 17 18 rings 6 21 22 23 24 25 26 rings 6 7 9 10 11 12 13 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0169FFFA00000001 > 75.1358 > 35.561 > 10 15 18113056039218630299 10280341 67 18341877594018558048 10369192 42 18342174467074893639 10411042 1 17760931041376912411 10835480 77 18410570695291171478 10906281 52 17822023029165436862 11315181 36 17968093187797056871 11408170 132 18340215103252674348 11408170 253 18343592823789909273 11719270 70 18273212015945422006 125118 31 18408604782060803948 12539765 74 18130231449899880735 12895837 130 18342457045973977151 13248334 5 17906170655853408571 13383665 225 18188510007864427860 13690498 29 17631438138131708663 14211702 104 8502365676956117257 14394314 77 18338802209120971529 14556957 393 15841005471643593632 14919807 6 18269851843574239316 14931854 50 17917716777326041048 14933364 13 18411700997470842662 15183329 4 16702306758289389226 15400415 2 18408881823998756095 1577012 14 18411414007793209554 15778101 99 18408886260599388810 16126227 98 18410577258797758713 16989713 51 17416677154522770567 16994733 274 18334573525479569313 21033648 29 18269825579785796754 21130935 74 18260827103304711898 21298829 104 18408887330056951124 21424621 283 18335422335877096379 21585482 111 18262516975325000565 23559900 14 18341324608256575818 23569943 247 10087107123292684644 24771293 8 18334576849588954189 397830 11 10953745546975226262 4073 2 18187087281881911514 4169191 19 18336823105412262733 44802255 64 17418092139966377375 4516262 110 18189045418682439487 5758199 1 18186520999070291227 5937810 71 17917720084662076689 6328613 192 18411981334882717065 636775 72 18411978104519165153 9980921 7 18041274393210159205 > 526.84 24.53 3.6 0.73 10.63 2.18 -0.01 24.04 -1.03 -5.66 0.58 0.27 0.09 -0.8 > 1133.972 > 290.6 > 2 5 10 $$$$