40088366 -OEChem-04182406033D 47 49 0 0 0 0 0 0 0999 V2000 -1.5464 1.8088 -2.3703 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3118 -2.5938 -1.6167 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0566 -0.0115 0.0033 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8406 1.0777 0.8533 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9297 -0.0962 0.1482 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7095 -1.5035 0.4227 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7609 3.9565 -1.0166 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4492 -2.4655 -0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3329 -1.4330 0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0765 -2.1925 -0.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8727 -3.7925 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6402 -1.7275 0.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0702 -1.1244 0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1801 -4.0870 0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0639 -3.0545 0.6722 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6789 1.0439 0.4613 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9583 2.3363 0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7943 -1.4397 -0.8334 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6858 -0.4352 1.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7497 -0.3768 0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1341 -1.0659 -0.9383 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0254 -0.0614 1.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4163 2.7827 -0.8748 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8187 3.1468 1.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1509 4.3618 1.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6450 4.7176 0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6238 0.6908 1.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1999 1.5379 -2.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1946 -4.6077 -0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9707 0.0649 -0.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3901 -0.9926 0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2628 -1.2419 1.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5098 -5.1202 0.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0819 -3.2854 0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3882 -1.9691 -1.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1315 -0.1831 2.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6941 -1.3132 -1.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4410 0.4719 2.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2230 2.8438 2.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0296 5.0096 2.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1156 5.6549 -0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6681 0.9017 0.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6321 0.0757 2.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1318 1.6565 1.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2689 0.8866 -3.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7143 1.0570 -1.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6912 2.4869 -3.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 28 1 0 0 0 0 2 10 2 0 0 0 0 3 20 1 0 0 0 0 3 27 1 0 0 0 0 4 16 2 0 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 5 30 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 32 1 0 0 0 0 7 23 1 0 0 0 0 7 26 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 2 0 0 0 0 11 14 1 0 0 0 0 11 29 1 0 0 0 0 12 15 1 0 0 0 0 12 31 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 15 2 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 18 21 1 0 0 0 0 18 35 1 0 0 0 0 19 22 2 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 24 25 2 0 0 0 0 24 39 1 0 0 0 0 25 26 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > 40088366 > 1 > 1 8 33 30 17 5 21 40 28 23 10 38 24 13 9 7 11 25 32 36 37 6 34 4 16 15 31 20 35 39 26 19 27 18 14 3 12 29 2 22 > 41 1 -0.33 10 0.54 11 -0.15 12 -0.15 13 0.12 14 -0.15 15 -0.15 16 0.54 17 0.09 18 -0.15 19 -0.15 2 -0.57 20 0.08 21 -0.15 22 -0.15 23 0.41 24 -0.15 25 -0.15 26 0.16 27 0.28 28 0.23 29 0.15 3 -0.36 30 0.37 31 0.15 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 5 -0.55 6 -0.55 7 -0.62 8 0.09 9 0.12 > 8 > 10 1 2 acceptor 1 28 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 6 13 18 19 20 21 22 rings 6 7 17 23 24 25 26 rings 6 8 9 11 12 14 15 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 0263B32E00000001 > 105.706 > 50.748 > 10006869 2 18194119617384181915 100830 39 18410852136973552928 10165383 225 17185066884913133013 10670039 82 18336844056410003878 1100329 8 18338245963689522987 11059845 2 17904739117788751930 11552529 35 18335978688718468190 11578080 2 17031313820818352255 11595378 159 18187912998482680178 12156800 1 16553738582428174969 12173636 292 18050849909903509693 12522641 24 16540754089398639409 12788726 201 18194941007829107663 13540713 5 17336759272280855675 138480 1 16032959989536584177 14279260 333 16626600800778477142 14713325 29 18412826854902948050 151778 21 17329442644275915496 15274700 34 17533803523993579229 15961568 22 18122905593430044840 17627616 140 17758125074194888524 17980427 23 18057894735012824399 18336668 15 18187366584052686095 20600515 1 18199770166109610859 22956985 138 17107064734036924434 23419403 2 17829862667604819119 24771293 8 18201730527170819281 25019877 29 16772963660424076551 35225 105 18043506366230374289 445580 44 17385715881777851460 469060 322 17458338650472381148 550186 7 18272661125695081398 56638632 33 17609777861136121923 57091435 65 17546452636022511787 6287921 2 17399264961555733613 7808743 9 18339361868922676792 > 547.53 9.3 6.33 1.74 18.51 4.47 -1.12 -4.66 3.46 -7.85 0.54 0.12 1.29 0.63 > 1168.003 > 306.2 > 2 5 10 $$$$