11081 -OEChem-04252407023D 59 59 0 1 0 0 0 0 0999 V2000 1.7987 2.0016 -1.5875 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7305 4.3982 -0.7912 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4923 1.9551 0.2255 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8947 0.4896 1.5091 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5284 -1.6808 1.6994 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3761 1.1564 0.2300 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8135 2.0534 -0.1555 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5800 2.0091 -0.1818 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3359 3.4712 0.2126 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1985 3.4130 0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3433 -0.2138 -0.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0874 1.6893 0.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4994 -1.1323 -0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2158 1.3592 -0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4968 0.9945 0.5833 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3252 -1.6961 -1.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0247 -0.3881 0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0144 -1.5143 0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4665 -2.5964 -0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5079 -2.8841 -0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8378 -2.0719 -1.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5317 -4.0221 0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2141 -0.7173 -0.5149 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0637 -5.3558 -0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2519 -0.7174 0.9978 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3980 1.0247 1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9641 2.0059 -1.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 1.6668 0.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7472 3.8189 1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5006 3.5301 1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6808 4.1975 -0.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2306 -0.0971 -1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5621 -0.7393 -0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0827 1.6915 1.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5508 2.5906 -1.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3921 5.2721 -0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6633 -1.3473 0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2290 1.3582 -1.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3815 1.0289 1.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1763 -1.4990 -2.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3127 -0.3726 -0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9516 -0.5947 0.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7827 -1.5650 1.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0740 -1.2986 -0.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2968 -3.5680 -1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4720 -2.7931 0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6938 -2.8398 -1.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4713 -3.1023 0.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1821 2.8268 0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8591 -1.9860 -2.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5977 -2.8148 -0.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5651 -3.8163 -0.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3570 -4.0858 1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5051 0.0468 -0.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2083 -0.4201 -0.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0161 -5.6040 0.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2189 -5.3329 -1.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3517 -6.1561 -0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8976 0.4865 2.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 35 1 0 0 0 0 2 9 1 0 0 0 0 2 36 1 0 0 0 0 3 15 1 0 0 0 0 3 49 1 0 0 0 0 4 25 1 0 0 0 0 4 59 1 0 0 0 0 5 25 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 2 3 0 0 0 12 34 1 0 0 0 0 13 16 2 3 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 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 17 18 1 0 0 0 0 17 41 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 23 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 24 1 0 0 0 0 22 52 1 0 0 0 0 22 53 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 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 M END > 11081 > 1.2 > 1 105 79 39 109 12 97 62 56 106 121 108 21 60 87 34 102 81 31 75 101 25 103 77 27 114 49 111 95 30 17 110 70 32 15 36 40 7 28 84 91 20 55 104 26 116 85 61 19 24 90 22 88 107 33 47 96 59 112 67 48 18 120 71 93 118 74 117 76 52 16 94 123 37 41 78 86 53 8 63 73 3 42 82 80 10 100 92 98 29 119 122 11 43 68 113 99 9 46 57 51 58 35 83 38 44 13 72 50 69 6 23 66 115 45 54 65 14 2 64 5 89 4 > 25 1 -0.68 11 0.14 12 -0.29 13 -0.29 14 -0.29 15 0.42 16 -0.29 19 0.14 2 -0.68 23 0.06 25 0.66 3 -0.68 34 0.15 35 0.4 36 0.4 37 0.15 38 0.15 4 -0.65 40 0.15 49 0.4 5 -0.57 59 0.5 7 0.14 8 0.28 9 0.28 > 13 > 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 24 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 25 anion 4 16 19 21 23 hydrophobe 4 17 18 20 22 hydrophobe 5 6 7 8 9 10 rings > 25 > 5 > 0 > 0 > 2 > 0 > 1 > 1 > 00002B4900000001 > 30 > 66.031 > 10838868 158 17537730171340362434 10864689 126 18122910823861350270 11056379 131 17979649939404015180 11135609 12 18338523048993620003 12422481 6 17775283863536286734 152267 14 18199468951521945135 17349148 13 17677909937196865828 17492 89 18195530526783135267 18608769 82 18341896265127057870 20567600 70 18410294743684562370 23557571 272 17984149158454978580 23559900 14 18413384346132420665 4280585 95 18408878538506426251 463206 1 18408612465324539569 > 485.14 12.97 6.21 1.08 2.56 2.45 -0.12 11.61 -2.84 -6.35 0.81 1.59 0.12 0.06 > 945.612 > 292.6 > 2 5 10 $$$$