60190494 -OEChem-04232407083D 65 69 0 1 0 0 0 0 0999 V2000 6.3659 -2.3665 -0.3459 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0580 4.6457 -1.8022 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8403 -3.8303 1.3697 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8459 2.5992 1.0696 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4403 -2.1261 -0.1036 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1311 1.3972 -0.3706 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.1069 3.1891 0.0190 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6060 -3.9971 -0.8071 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2153 -0.2037 -0.5202 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4314 -1.3500 -1.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2923 -1.1617 0.6949 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5926 0.2238 -1.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6921 1.0365 -0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3091 2.6224 -0.5572 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1237 2.2869 -0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0628 1.1554 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5438 1.6019 -0.6761 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2995 2.5273 0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4317 3.2902 -1.9355 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9543 -3.3557 0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1370 0.2630 0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5581 3.0420 0.5683 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4286 0.6781 0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3996 0.7664 0.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6052 2.1352 0.7471 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2228 -5.2973 -0.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9993 -0.4381 -0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6773 0.9379 1.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6814 -5.2068 -0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8187 -1.2943 0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4965 0.0816 2.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0673 -1.0343 1.5895 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5441 -4.4460 -1.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8761 1.6279 1.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4259 -1.1614 -1.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1970 -1.8037 -2.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2904 -1.5167 0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2451 -0.8567 1.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2724 -0.6326 -1.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4979 0.4521 -2.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6256 3.3398 0.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9829 4.1905 0.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8503 2.6242 -0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7495 1.5015 -1.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7934 2.8128 -2.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4589 3.2895 -2.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0028 -0.8091 0.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7130 4.1097 0.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6598 -3.5370 -1.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1782 0.0219 0.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1316 5.0536 -2.6818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6579 -5.8881 0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1408 -5.7949 -1.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8156 -0.6526 -1.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2381 1.8040 1.9538 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7524 -4.7163 0.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0817 -6.2204 -0.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6898 0.2837 3.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7050 -1.7012 2.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5901 -4.4577 -0.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4908 -4.9026 -2.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2327 -3.4000 -1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7931 2.1709 1.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6641 0.9564 2.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0745 1.0837 0.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 19 1 0 0 0 0 2 51 1 0 0 0 0 3 20 2 0 0 0 0 4 25 1 0 0 0 0 4 34 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 20 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 7 15 1 0 0 0 0 7 18 1 0 0 0 0 7 42 1 0 0 0 0 8 20 1 0 0 0 0 8 26 1 0 0 0 0 8 49 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 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 14 41 1 0 0 0 0 16 18 2 0 0 0 0 16 21 1 0 0 0 0 17 23 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 22 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 21 24 2 0 0 0 0 21 47 1 0 0 0 0 22 25 2 0 0 0 0 22 48 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 26 29 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 30 1 0 0 0 0 27 54 1 0 0 0 0 28 31 2 0 0 0 0 28 55 1 0 0 0 0 29 33 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 M END > 60190494 > 1 > 2 64 47 48 17 15 60 45 22 20 57 38 43 39 31 42 19 59 49 65 66 55 30 1 63 8 35 54 32 52 56 62 58 11 24 46 26 4 7 61 37 29 41 50 14 12 53 27 28 5 21 16 33 3 18 10 34 6 51 23 13 36 25 9 40 44 > 41 1 -0.19 10 0.22 11 0.22 12 0.27 13 -0.16 14 0.45 15 -0.33 17 0.41 18 -0.15 19 0.28 2 -0.68 20 0.69 21 -0.15 22 -0.15 23 -0.14 24 -0.15 25 0.08 26 0.3 27 -0.15 28 -0.15 3 -0.57 30 0.19 31 -0.15 32 -0.15 34 0.28 4 -0.36 42 0.27 47 0.15 48 0.15 49 0.37 5 -0.51 50 0.15 51 0.4 54 0.15 55 0.15 58 0.15 59 0.15 6 -0.81 7 0.03 8 -0.73 9 0.16 > 9.2 > 14 1 2 acceptor 1 2 donor 1 3 acceptor 1 33 hydrophobe 1 4 acceptor 1 6 cation 1 7 cation 1 7 donor 1 8 donor 4 5 9 10 11 rings 5 7 13 15 16 18 rings 6 16 18 21 22 24 25 rings 6 23 27 28 30 31 32 rings 6 6 9 12 13 14 15 rings > 34 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 03966F1E00000002 > 82.339 > 71.228 > 10074138 170 18270101504921456123 10653451 467 17984153560306574214 10675989 125 17111572749059246317 1100329 8 18337394936751377365 11115154 58 17340080776374211015 11135926 11 18338511929861386485 11578080 2 17845642789899124136 11719270 70 18337957771078493193 12422481 6 18271526403608901140 12788726 201 17977672227028326614 12977781 61 17632033990800982422 13540713 5 18117281569704827740 13692114 37 18272649035125116703 140371 6 17831008393090976370 14395042 24 18263625377687806795 14866123 147 18411415107299887371 15042514 8 18339921618587664911 15420108 30 18266169540135401515 15927050 60 18339646642118603910 16628084 112 18118124912683151811 16728300 4 17387962076316058144 19301679 30 18195530521966526258 20028762 73 18341614776526584095 20642791 13 18193830664647219538 21033648 29 18272359833454787824 21304304 249 18336552612060084388 21344244 78 17692232458912106418 21703447 108 17766558332664003888 21781051 124 18117023046468565035 22223350 30 18200028572432074593 22956985 138 17466792571803233586 3383291 50 18268146462168931850 38695281 34 18266741286181630499 563151 248 17846492595921864397 57527295 17 17113251699046507287 79837 15 18341897363726095187 9981440 41 18267028267475363313 > 654.9 13.34 7.01 1.49 7.51 8.27 -0.1 1.39 -6.52 -10.39 2.18 1.06 -0.46 -3.36 > 1418.501 > 363.2 > 2 5 10 $$$$