24011717 -OEChem-04182412073D 59 59 0 1 0 0 0 0 0999 V2000 -5.0083 -0.1068 2.1352 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1527 -0.0675 -2.0437 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5177 3.0758 1.8408 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7086 -3.4834 1.6797 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4225 -1.6170 1.8174 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4772 -0.7180 -0.4105 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0016 0.1428 0.7813 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2938 0.7981 1.2959 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1186 1.1283 0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4358 -1.0360 -1.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6420 0.0946 -0.9422 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2988 -1.8878 -0.9012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9815 1.1896 0.4429 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2346 -2.1723 -1.9629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7664 1.2574 1.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9259 -3.0299 -1.4488 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2519 2.3090 0.6647 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5860 1.7167 0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7356 -2.4326 -0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6016 2.7808 -0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9124 -3.3059 0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9052 2.1911 -0.7842 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9485 3.2493 -1.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6785 -2.6889 1.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2169 2.6127 -1.6931 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9108 -1.6507 -0.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5980 -0.5291 1.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1005 1.6971 1.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1940 1.0262 0.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8689 2.1181 -0.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9137 -1.5856 -2.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0399 -0.1189 -1.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7034 -2.8367 -0.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8377 -1.3831 -0.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2533 1.9295 -0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1654 -1.2239 -2.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6981 -2.6849 -2.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8294 0.3364 2.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4850 0.5263 1.7601 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5333 -4.0068 -1.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6035 -3.2224 -2.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1329 2.9963 -0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0313 1.1155 0.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 1.0420 -0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1067 -1.4437 -0.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0841 -2.2730 0.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8356 3.4250 0.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1526 3.4240 -1.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6779 1.5865 -1.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3297 1.5083 -0.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6033 -3.4397 -0.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5453 -4.2866 0.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3171 3.4927 2.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1960 3.8439 -0.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5363 3.9363 -1.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6695 1.9419 -0.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0063 2.0360 -2.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 3.3854 -1.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2088 -3.0906 2.4265 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 38 1 0 0 0 0 2 11 2 0 0 0 0 3 17 1 0 0 0 0 3 53 1 0 0 0 0 4 24 1 0 0 0 0 4 59 1 0 0 0 0 5 24 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 2 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 16 19 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 24 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 25 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 M END > 24011717 > 1.4 > 1 90 36 68 66 23 5 20 53 92 33 77 24 25 9 37 51 34 64 48 74 88 54 65 10 70 59 86 71 69 26 63 4 83 19 87 39 72 46 35 17 56 14 12 18 31 21 82 55 81 22 6 80 89 67 61 73 75 79 29 45 27 8 58 91 40 85 52 32 44 62 84 13 38 42 28 78 16 50 76 41 30 60 11 15 49 7 43 57 47 2 3 > 20 1 -0.68 11 0.45 13 -0.29 15 -0.29 17 0.42 2 -0.57 21 0.06 24 0.66 3 -0.68 35 0.15 38 0.4 39 0.15 4 -0.65 5 -0.57 53 0.4 59 0.5 6 0.06 7 0.14 8 0.28 9 0.06 > 13.8 > 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 25 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 10 12 14 hydrophobe 3 16 19 21 hydrophobe 3 4 5 24 anion 4 18 20 22 23 hydrophobe 5 6 7 8 9 11 rings > 25 > 3 > 1 > 1 > 0 > 0 > 1 > 3 > 016E63C500000001 > 21.4431 > 66.031 > 10190108 129 17831310763047471051 10369192 42 17242182464080996724 11135926 11 18335422400280688312 12553582 1 18128828447334965719 13941206 138 18119811571755985086 14840074 17 18343011169442739402 15463212 79 17906728459802434997 16120349 306 18271518818854912280 20642791 178 18200591394111047311 21360443 120 18261680389205133404 21421861 104 18197800820008462449 3187 122 17907576926264559450 474144 1 18411695483291834834 5282940 2 18411416250219701958 57091435 65 18412267220679843442 7064713 232 17345459406314762795 > 485.14 12.25 4.98 2.02 1.33 2.2 -0.11 -5.79 1.69 9.72 -0.3 0.03 0.6 -4.27 > 944.723 > 293 > 2 5 10 $$$$