63020316 -OEChem-03292406143D 32 32 0 1 0 0 0 0 0999 V2000 2.1768 -0.4263 1.1989 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6910 0.8811 1.7012 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3866 1.6390 -0.3053 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3718 0.5288 -0.8849 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2523 0.4316 -0.2114 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2525 -1.1085 0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0907 1.1044 0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1503 0.7066 -1.7236 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4559 -1.8703 -0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5545 1.0307 0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3189 0.6951 0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4017 -3.3455 -0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1110 1.0902 -0.8324 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5169 -0.2862 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7399 -1.0707 0.4136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2178 -1.2945 1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3392 -1.5489 -0.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1593 2.1939 0.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2318 0.9482 1.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3160 0.1651 -2.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0081 1.7764 -1.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0638 0.4118 -2.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3944 -1.4500 -0.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4715 -1.7834 -1.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4906 -3.8138 -0.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4236 -3.4776 0.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2612 -3.8744 -0.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8190 1.7942 -1.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5161 1.2949 2.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1660 -0.8037 1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5280 -2.1448 0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5019 -0.8767 -0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 2 10 1 0 0 0 0 2 29 1 0 0 0 0 3 10 2 0 0 0 0 4 13 1 0 0 0 0 4 14 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 11 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 12 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 11 13 2 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 15 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 M END > 63020316 > 0.6 > 1 122 93 134 131 138 71 39 176 12 145 177 165 77 105 48 45 139 172 81 36 156 140 161 149 79 153 118 76 108 124 130 99 169 146 98 19 119 174 120 72 178 154 150 75 56 65 125 83 136 102 128 46 92 87 166 137 113 3 147 70 173 51 143 103 110 49 42 175 148 167 114 88 171 66 82 97 115 151 69 59 89 101 109 142 18 47 60 34 57 37 159 95 158 32 116 53 15 117 107 41 132 30 106 55 155 61 127 9 170 29 163 44 62 90 26 133 22 28 64 14 144 63 164 33 84 31 24 73 104 6 135 80 96 91 38 67 40 27 111 152 121 86 50 25 35 13 68 16 162 10 2 168 4 43 94 20 54 23 141 78 52 7 74 123 85 58 21 157 112 5 160 17 100 129 11 126 8 > 13 1 -0.08 10 0.66 11 -0.14 13 0.08 14 0.2 15 0.18 2 -0.65 28 0.15 29 0.5 3 -0.57 4 -0.57 5 0.06 7 0.18 > 5 > 8 1 12 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 8 hydrophobe 3 2 3 10 anion 4 5 6 7 9 hydrophobe 5 1 4 11 13 14 rings > 15 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 03C19D1C00000001 > 22.766 > 40.841 > 11769659 78 18337106881995344238 12346177 29 18272643550071662247 124424 183 17203602649761294992 12500047 106 18341323397165520864 12824470 246 18264201577061116602 12932764 1 17822282479586614288 13296908 3 17632574989592556528 13538477 17 18411984667334201056 14115302 16 18412265008576656544 14178342 30 18338780287200710962 14577589 140 18187086113766227457 14965852 173 18411417345098524744 15099037 8 18263923405072161334 15279307 12 18334573499540934162 15309172 13 18337959969827085073 15775835 57 18113339691406058684 16752209 62 18340751737424994943 16945 1 18201450133497647217 18186145 218 15213022656988048792 18522851 12 18262249884082123494 19422 9 18335706087059658766 20279233 1 15985100799954188940 20602899 9 18266436777400859023 20645476 183 18335415721405725755 21501502 16 18336551637102514684 23402539 116 18060129908960432477 23500284 5 18194968671608459707 23532345 11 18198603579608068258 23559900 14 18273207574726789114 23598291 2 18114185258934628892 53748568 43 18113614573465616898 53777708 50 18264496246530639068 568465 68 17060344071364202974 58051976 100 18260265248097614159 633830 44 16805328786378505540 6992083 37 18334583425215590861 74978 22 18412821404209686632 9939556 21 18333735740663672580 > 295.82 6.96 2.32 1.24 5.95 2.18 -0.01 1.74 -0.32 -2.75 0.19 -0.23 -0.35 -0.8 > 578.313 > 181.1 > 2 5 10 $$$$