3246906 -OEChem-04192421553D 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 3 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 > 3246906 > 1.2 > 1 39 89 48 32 52 130 77 98 34 67 64 111 7 121 99 68 113 24 18 94 96 17 33 140 135 65 81 49 97 90 14 59 120 38 71 57 103 125 46 74 84 58 6 127 37 105 107 131 21 112 78 12 119 40 109 73 54 43 132 115 35 23 19 61 137 139 31 30 128 110 114 106 44 133 62 20 69 70 41 50 129 15 92 9 56 118 55 126 51 25 83 136 28 102 22 108 76 63 27 104 10 91 82 80 116 53 95 16 100 8 123 42 134 122 79 87 47 4 138 13 124 85 3 101 5 75 29 117 86 2 88 60 45 26 11 36 66 93 72 > 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 > 4 > 0 > 0 > 1 > 0 > 1 > 3 > 00318B3A00000001 > 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 $$$$