68597072 -OEChem-04262415413D 52 52 0 1 0 0 0 0 0999 V2000 -1.9493 2.1015 -0.2568 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3795 1.1619 -2.2890 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2644 -0.3342 1.0610 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7712 -1.5760 -1.9269 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2575 0.8553 1.0617 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1274 -0.4008 1.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1624 1.2025 -0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6547 -1.6823 0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8373 2.0209 1.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2563 2.3914 -0.7381 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2506 -2.0659 0.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3027 -2.6299 0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9128 -2.9885 0.6451 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5925 -2.9519 -1.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1146 1.4839 -1.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1855 1.2671 -0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1842 0.6709 -1.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5168 0.3914 -0.5699 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2561 -0.7159 -0.9862 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0370 1.2549 0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5154 -0.9598 -0.4381 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0354 -0.0965 0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2962 1.0109 0.9425 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7350 0.5891 2.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2512 0.6559 1.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1573 -0.1952 0.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1787 -0.5947 2.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1639 1.4083 -0.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7729 0.3385 -0.9844 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3209 -2.4987 0.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7824 -1.5621 -0.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1672 2.8855 1.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9769 1.7333 2.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8088 2.3359 1.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2520 2.6104 -1.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6061 3.3022 -0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9898 -1.8864 2.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7463 -4.0664 0.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7402 -2.7114 1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1708 -2.4642 0.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1228 -2.2076 -1.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1787 -3.9344 -1.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6562 -3.0044 -1.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2754 1.5873 0.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0359 0.3453 -2.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4984 2.1376 0.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0986 -1.8204 -0.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 1.7234 1.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4244 -2.2795 -2.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7256 0.2468 2.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0972 0.5902 2.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8630 1.5924 1.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 15 1 0 0 0 0 2 15 2 0 0 0 0 3 22 1 0 0 0 0 3 24 1 0 0 0 0 4 19 1 0 0 0 0 4 49 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 10 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 12 2 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 3 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 23 2 0 0 0 0 20 46 1 0 0 0 0 21 22 2 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 23 48 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 M END > 68597072 > 1 > 6 104 115 144 197 155 168 18 114 173 231 174 141 111 157 191 1 7 96 253 247 55 39 227 53 135 134 142 68 23 199 25 67 192 254 184 82 4 161 59 72 52 84 79 125 147 224 172 153 133 217 206 245 37 30 90 71 8 235 38 188 118 92 49 10 122 221 145 195 130 17 31 113 102 26 167 132 187 3 208 229 128 48 50 193 183 159 29 46 219 236 63 22 94 110 58 105 160 151 62 176 76 78 70 182 169 116 80 103 239 190 121 186 138 45 86 12 127 99 97 88 56 158 249 85 200 181 202 69 87 143 225 154 214 9 222 89 21 220 194 150 152 164 66 233 40 244 232 123 146 212 126 185 33 124 35 91 252 250 24 108 5 139 201 189 180 64 34 179 74 117 166 209 42 15 248 54 215 11 19 106 223 43 204 14 73 47 81 226 57 178 13 163 75 203 207 156 228 140 51 41 119 32 242 210 2 16 27 211 20 198 136 175 107 61 216 101 131 240 241 112 100 137 246 237 109 177 165 162 243 234 171 120 148 65 98 230 170 218 238 205 28 196 93 60 251 95 213 77 129 36 44 83 149 > 27 1 -0.43 10 0.28 11 -0.29 12 -0.28 13 0.14 14 0.14 15 0.71 16 -0.14 17 -0.18 18 0.03 19 0.08 2 -0.57 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 0.28 3 -0.36 37 0.15 4 -0.53 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.45 8 0.14 > 10 > 7 1 2 acceptor 1 3 acceptor 1 4 donor 1 9 hydrophobe 3 12 13 14 hydrophobe 5 5 6 7 8 11 hydrophobe 6 18 19 20 21 22 23 rings > 24 > 0 > 1 > 0 > 1 > 0 > 1 > 6 > 0416B55000000006 > 58.0197 > 35.526 > 11112241 14 17917150481951480053 11370993 144 18059866012814956685 11552529 35 18059293296206111607 12422481 6 18042399140952637442 12596602 18 15482670186659808951 12633257 1 18410298029271383188 12838862 33 18335128766794719237 13583140 156 16630525184503908275 13994607 96 13326578501207833151 14251751 18 18261110781503965536 14251751 93 18187647986004507003 16120349 306 18334013852844527923 17913733 40 17418370312203011070 1813 80 17385732447234318069 19377110 9 17749671896067685980 229767 44 18335421296094532395 238918 7 18412270505834752111 312425 54 18340211782335859481 338550 245 17967537831182277946 3459 110 17845083155006028048 484985 159 17750218331639959631 531348 171 8069759493533176152 5364581 5 18198329857401593000 56638632 33 18126568053661610697 5924683 9 18130503154084344951 602551 16 18334298673415813692 7064713 232 18338532858635522465 > 470.43 14.46 3.16 1.8 14.61 1.78 0.05 -1.11 -8.89 -4.61 0.25 0.3 -0.3 0.73 > 944.712 > 276.3 > 2 5 10 $$$$