9984521 -OEChem-05062403453D 76 76 0 1 0 0 0 0 0999 V2000 3.9327 3.9816 0.2822 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5200 4.3229 2.7199 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4279 -0.6978 1.5448 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9219 -0.0683 -2.1305 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8062 -0.9432 -1.9486 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2599 1.2800 1.9659 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8358 4.5341 -0.6998 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7062 -1.7765 -0.0643 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8055 -1.6055 0.2775 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6554 1.3682 -0.3219 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3995 1.3432 -0.3628 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0149 2.5240 0.0982 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9121 -0.9784 0.1071 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1580 -1.8146 -0.1407 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6100 -2.4318 0.2143 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7119 -3.6331 1.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9001 -4.5591 0.8215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3689 0.1034 -0.4322 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2448 -2.9586 0.8895 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5396 -1.5292 0.6452 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4495 0.1784 -1.4987 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7839 0.1339 -0.9251 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2774 -0.8875 -0.8138 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4047 -0.9236 -0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2394 -3.8219 0.8633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7064 -5.2025 -0.5536 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1065 2.5279 -1.1579 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4987 -3.8116 0.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5195 1.2028 -1.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0850 -1.1939 -1.7263 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2210 3.0418 0.6720 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1107 1.8224 0.8731 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9623 3.3226 -0.5246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3571 3.3804 -1.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9599 3.7695 1.9849 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9248 -0.5605 1.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1049 -2.2698 -1.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4507 -2.7418 -0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8088 -3.2918 2.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2221 -4.2089 1.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9141 -5.3531 1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8008 -0.1574 0.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6962 -2.4678 -0.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2033 -2.5506 1.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3765 -3.6194 0.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0124 0.5016 -2.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1758 -1.3890 1.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3472 -0.1075 -0.8408 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3050 -1.4917 -0.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5514 -0.4819 0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4290 1.8618 -1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4737 -3.2845 -0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3264 -3.1682 1.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0407 -4.5657 0.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7786 -4.4765 -1.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4772 -5.9620 -0.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7330 -5.6995 -0.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7589 2.2013 -2.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3271 1.4232 0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6247 -4.1749 -0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3963 -3.2577 1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4273 -4.6822 1.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9907 0.9479 -0.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3058 1.2425 -1.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0988 2.2098 -1.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5024 -1.5966 -0.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8999 -1.1247 -2.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3651 -1.9184 -2.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6747 3.7221 -0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1911 1.5246 0.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1638 2.7965 -1.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1625 4.2444 -1.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4499 3.1195 2.7048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3196 4.6434 1.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9168 4.8250 0.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8841 5.1374 1.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 1 75 1 0 0 0 0 2 35 1 0 0 0 0 2 76 1 0 0 0 0 3 20 2 0 0 0 0 4 22 2 0 0 0 0 5 23 2 0 0 0 0 6 32 2 0 0 0 0 7 33 2 0 0 0 0 8 13 1 0 0 0 0 8 20 1 0 0 0 0 8 43 1 0 0 0 0 9 15 1 0 0 0 0 9 23 1 0 0 0 0 9 47 1 0 0 0 0 10 18 1 0 0 0 0 10 32 1 0 0 0 0 10 51 1 0 0 0 0 11 22 1 0 0 0 0 11 27 1 0 0 0 0 11 59 1 0 0 0 0 12 31 1 0 0 0 0 12 33 1 0 0 0 0 12 70 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 13 36 1 0 0 0 0 14 19 1 0 0 0 0 14 24 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 17 41 1 0 0 0 0 18 21 1 0 0 0 0 18 23 1 0 0 0 0 18 42 1 0 0 0 0 19 28 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 21 29 1 0 0 0 0 21 30 1 0 0 0 0 21 46 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 33 1 0 0 0 0 27 34 1 0 0 0 0 27 58 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 32 1 0 0 0 0 31 35 1 0 0 0 0 31 69 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 M END > 9984521 > 1 > 1 13 23 24 22 32 2 27 21 31 19 33 18 25 29 30 3 14 7 15 10 26 28 4 17 20 16 12 8 9 11 5 6 > 31 1 -0.41 10 -0.73 11 -0.73 12 -0.73 13 0.36 15 0.36 18 0.36 2 -0.41 20 0.57 22 0.57 23 0.57 27 0.36 3 -0.57 31 0.36 32 0.57 33 0.57 34 0.23 35 0.23 4 -0.57 43 0.37 47 0.37 5 -0.57 51 0.37 59 0.37 6 -0.57 7 -0.57 70 0.37 75 0.18 76 0.18 8 -0.73 9 -0.73 > 9 > 14 1 10 donor 1 11 donor 1 12 donor 1 24 hydrophobe 1 28 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 3 17 25 26 hydrophobe 3 21 29 30 hydrophobe > 35 > 6 > 0 > 0 > 0 > 0 > 1 > 32 > 00985A0900000001 > 86.5217 > 71.06 > 10675989 125 18339914919067125861 1100329 8 18408603656389008263 11513181 2 17906459823073939646 12166972 35 18040996189695176783 12788726 201 18130798853523488037 140371 6 18411700985171685006 14068700 675 18198889349404667309 15439362 3 18335971056140227013 15968369 26 17763989822199411645 19930381 70 17617385420827506714 20028762 73 18051968117814212174 20600515 1 18049404228132394723 20775438 99 17406230767429917215 21033650 10 17772769186170936550 21304303 94 18192413381210765405 21796203 349 17543114158444842280 23559900 14 18337663213510112154 469060 322 18120931698942043009 5265222 85 17616833037506873598 57527295 17 17914044559277185925 9981440 41 17830166162836313936 > 673.73 9.71 7.97 1.86 3.46 0.47 -0.4 3.69 2.75 0.96 -3.28 -1.42 -1.42 -2.63 > 1323.646 > 406.8 > 2 5 10 $$$$