72674994 -OEChem-04162413053D 69 72 0 1 0 0 0 0 0999 V2000 -4.6617 -1.0595 1.9343 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4945 3.6823 -0.1502 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9959 2.6876 -1.6042 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6196 -6.0413 -0.8586 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3931 1.4514 0.5042 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4329 2.2640 0.0554 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2518 -2.2439 0.2288 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7544 2.1728 0.4974 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0197 0.6486 0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0535 1.6067 1.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6108 -0.7299 0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2482 0.6132 1.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4579 1.1749 -0.9217 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0302 0.1168 0.6452 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9785 -0.9190 0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0364 1.9233 1.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3051 2.4479 -0.8584 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0407 -2.0056 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0905 -2.9304 -0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6900 -0.0341 2.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0035 2.5600 -0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2587 -2.4752 -0.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7440 2.3969 -0.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9019 -4.2900 -0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3638 2.3367 -0.7034 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4625 -3.8317 -0.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3967 -4.7256 -0.5822 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8922 3.6265 -1.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1539 2.2656 0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2371 3.4493 -1.9969 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7217 0.9347 -0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5137 -6.9069 -0.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5998 -0.1662 0.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1768 1.3852 2.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7375 2.6515 1.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9390 -0.1835 1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9304 0.3764 2.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4158 1.3501 -1.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0539 0.4033 -1.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7883 -0.0096 -0.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4285 2.7515 1.8082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8789 1.8313 2.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6531 2.6996 -1.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7201 3.3025 -0.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1743 -2.6564 0.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2054 0.8886 2.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9680 -0.2849 2.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1088 -1.8003 -0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7741 -4.9319 -0.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0543 1.9738 0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2755 1.5828 -1.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4677 -4.1816 -0.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0732 -1.1356 2.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5541 1.9029 1.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9965 4.3902 -0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1787 4.0221 -2.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6877 2.6070 1.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2848 3.0263 -0.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9943 3.0934 -1.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1634 2.7268 -2.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5793 4.4022 -2.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2059 0.6152 -1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7786 1.0696 -0.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1533 -7.9143 -1.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2355 -6.6390 -1.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9722 -6.9551 0.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0906 0.1233 1.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5528 -0.4000 0.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0767 -1.0822 0.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 53 1 0 0 0 0 2 21 2 0 0 0 0 3 23 2 0 0 0 0 4 27 1 0 0 0 0 4 32 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 5 21 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 23 1 0 0 0 0 7 15 1 0 0 0 0 7 19 1 0 0 0 0 7 45 1 0 0 0 0 8 23 1 0 0 0 0 8 29 1 0 0 0 0 8 54 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 15 2 0 0 0 0 11 18 1 0 0 0 0 12 16 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 17 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 14 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 24 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 22 48 1 0 0 0 0 24 27 2 0 0 0 0 24 49 1 0 0 0 0 25 28 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 28 30 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 31 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 33 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 M END > 72674994 > 1 > 1 10 19 45 43 28 33 39 42 17 29 5 3 6 18 22 32 44 41 24 31 37 14 12 46 38 35 20 21 34 40 11 47 8 25 36 13 48 30 49 27 26 16 4 15 7 23 2 9 > 32 1 -0.68 10 0.3 11 -0.18 14 0.48 15 -0.33 16 0.3 17 0.3 19 -0.15 2 -0.57 20 0.28 21 0.57 22 -0.15 23 0.69 24 -0.15 25 0.06 26 -0.15 27 0.08 29 0.3 3 -0.57 32 0.28 4 -0.36 45 0.27 48 0.15 49 0.15 5 -0.66 52 0.15 53 0.4 54 0.37 6 -0.66 7 0.03 8 -0.73 9 0.18 > 10.6 > 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 30 hydrophobe 1 33 hydrophobe 1 4 acceptor 1 7 cation 1 7 donor 1 8 donor 5 7 11 15 18 19 rings 6 18 19 22 24 26 27 rings 6 5 9 10 11 14 15 rings 6 6 9 12 13 16 17 rings > 33 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0454EEB200000001 > 72.3073 > 71.222 > 10290309 65 18340782455289935702 11763715 3 17324378779134067004 12160290 23 17700118096055550283 12422481 6 18040716940155219932 13140716 1 18198366068323586867 13540713 4 18043544820001341241 14866123 147 17983588690507955226 14955137 171 17114407848587175345 15042514 8 17979643655634934338 15230672 131 18410015421694450310 15250474 111 18049443944718308164 15361156 5 17827649363952480376 15439362 3 17977100167803322133 15775530 1 18191037703381198137 16628084 112 18267297806227138454 16728300 4 18040708173778452802 16988056 13 17542490653157034773 20771845 38 18343033193613521506 21033648 29 18270669965476823712 23559900 14 17976538317703523521 23569943 247 14259698719988709644 24771750 20 18264220127071925591 255183 313 17982474855559314755 38695281 34 18410572856155444080 4017518 198 18339641140929441286 4409770 3 18265044928634234621 46194498 28 17901651680353421205 5080951 261 17702938283029610284 5085150 59 18339065034863425064 508706 21 18127988601309476846 5265222 85 18265065794097477492 532947 4 18196657298282859468 6669772 16 18340767027160195261 7970288 3 17188409911996676542 9961470 85 18343014460015903050 9981440 41 18408604756022235033 > 635.72 11.45 8.39 1.43 9.11 17.51 -0.23 -17.48 1.86 -0.62 4.23 -1.44 -0.61 2.33 > 1342.407 > 354.5 > 2 5 10 $$$$