5036013 -OEChem-04262422573D 53 55 0 0 0 0 0 0 0999 V2000 -4.5106 -2.7610 -0.3055 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6100 3.0743 -0.3984 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9056 2.6315 0.7275 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7886 -3.5317 -0.4612 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0425 -1.6094 -1.4172 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8788 1.5405 0.0238 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0856 0.5673 -0.0290 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7277 2.3254 -0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6761 2.5328 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2262 0.8716 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5258 1.7475 0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8410 -1.4632 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1542 -3.1397 -0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8873 -0.4583 -0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2100 1.9427 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2121 -0.2827 0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1128 -4.6101 0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9833 1.9310 0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8310 3.6886 -0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5727 3.8960 -0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5187 1.1965 0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3192 4.4740 -0.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1334 -1.1382 0.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1385 -1.6289 -0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4724 0.1916 0.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4082 0.2455 0.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6963 -5.0822 0.5848 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2609 -2.4470 -0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5304 -0.5727 0.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4569 -1.9190 0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9039 -2.2130 -0.7731 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5680 0.6914 0.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7075 -2.5625 0.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5775 -2.9764 -0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6983 0.5737 0.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9066 -0.7068 -0.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7381 -4.7760 1.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5581 -5.2133 -0.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7629 4.2095 -0.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4566 4.5249 -0.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2710 0.1154 -0.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8020 2.2255 0.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2401 5.5354 -0.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8804 -1.9168 0.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4785 0.4443 0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5522 1.2731 0.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0624 -4.9568 -0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2484 -4.5210 1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6957 -6.1428 0.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2410 -3.4964 -0.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4628 -0.1627 1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3320 -2.5549 0.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9551 -3.9173 -0.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 15 2 0 0 0 0 3 18 2 0 0 0 0 4 31 1 0 0 0 0 4 53 1 0 0 0 0 5 31 2 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 35 1 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 7 41 1 0 0 0 0 8 11 1 0 0 0 0 8 19 2 0 0 0 0 9 11 2 0 0 0 0 9 18 1 0 0 0 0 9 20 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 10 21 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 23 2 0 0 0 0 13 17 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 36 1 0 0 0 0 16 24 1 0 0 0 0 16 26 2 0 0 0 0 17 27 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 19 22 1 0 0 0 0 19 39 1 0 0 0 0 20 22 2 0 0 0 0 20 40 1 0 0 0 0 21 25 2 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 24 28 2 0 0 0 0 24 31 1 0 0 0 0 25 45 1 0 0 0 0 26 29 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 30 1 0 0 0 0 28 50 1 0 0 0 0 29 30 2 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > 5036013 > 1 > 2 42 44 51 67 40 7 43 39 20 71 41 52 69 11 14 27 1 76 22 74 58 38 59 56 62 18 45 54 3 61 73 63 35 79 29 37 46 49 65 19 32 6 15 21 70 55 17 68 60 66 34 13 33 78 10 57 28 80 25 64 16 4 26 72 23 75 31 12 8 53 5 77 50 30 48 36 9 24 47 > 44 1 -0.36 10 0.09 11 -0.15 12 0.08 13 0.28 14 -0.15 15 0.54 16 0.12 18 0.54 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.09 25 -0.15 26 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.63 32 0.15 35 0.37 36 0.15 39 0.15 4 -0.65 40 0.15 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.5 6 -0.55 7 -0.55 8 0.12 9 0.09 > 10 > 12 1 1 acceptor 1 2 acceptor 1 27 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 3 4 5 31 anion 6 10 12 14 21 23 25 rings 6 16 24 26 28 29 30 rings 6 8 9 11 19 20 22 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 004CD7ED00000002 > 109.1009 > 60.955 > 10290309 65 17400365546519547796 10305334 12 18343304743801492543 10622 236 17770204274983748583 10677394 353 17757820140735354506 10838868 158 17465109627417610930 10864689 126 18050572845905470767 11136131 41 17831286565354322936 11756154 67 18410297978158725454 11828042 200 17469058000238628366 11828532 37 17896050995601686275 11963148 33 18263073461773569016 12107183 9 18341343193519835761 13402501 40 18412262800820996154 13690498 29 18040433257228170725 14394314 77 18265900164360930657 144659 178 18335988669826663276 15250474 111 18052254296080266109 15320467 1 18410573959487856995 15927050 60 17838054072318852436 16110190 28 18343585135781325597 17492 89 18121499313535889355 18608769 82 18413103940981880842 19301676 85 18193546986464270663 20567600 70 18410292510517761808 21197605 99 18342457080033346558 23559900 14 18339635746102864241 325973 47 18193840576857375147 354706 109 18198316546964847113 373842 8 18195807603417981343 3882209 13 17693339615365975831 437795 96 18411135852974165107 463206 1 18336270119012477331 54583773 228 18336272237929890934 56633871 153 18411423951491760993 7970288 3 18409445882169349176 > 598.66 16.16 6.84 0.78 1.38 2.28 0.04 9.43 -2.84 -2.13 0.27 0.26 0.14 0.76 > 1291.025 > 327.2 > 2 5 10 $$$$