65326087 -OEChem-04262416153D 38 38 0 0 0 0 0 0 0999 V2000 -1.0613 3.0045 -0.1486 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.5987 0.0794 0.3324 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6362 -1.8710 -0.0356 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3390 -0.2454 0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4500 -0.3420 -0.5702 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9404 -0.1328 -0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -0.4796 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8736 -0.0064 0.9541 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9195 -0.4988 -1.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4413 0.2180 1.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7581 0.3032 0.5767 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5906 -0.8158 0.5965 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1587 1.4587 -0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8236 -0.7793 -0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3918 1.4953 -0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2243 0.3763 -0.7253 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8828 -1.7643 -0.7218 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5285 0.6255 1.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3816 -1.1293 1.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2540 -1.2011 -1.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4162 0.5521 -1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8853 0.7350 -0.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7269 -1.0084 -0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0403 0.3560 0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9075 -1.4016 0.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9009 -0.8814 1.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0514 0.8945 1.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7710 -1.3395 -1.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9058 0.4273 -1.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9108 -0.6003 -0.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2810 1.1019 1.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4277 -0.6494 1.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2886 -1.7232 1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7201 2.3874 -1.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1680 0.4731 -1.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5245 -0.9979 -0.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7387 -1.6092 -1.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3996 -2.7224 -0.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 3 14 1 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 M END > 65326087 > 0.8 > 1 292 59 49 251 275 65 233 120 126 211 188 300 304 107 166 105 224 261 52 102 286 151 143 305 279 55 167 252 201 239 178 288 232 301 248 194 42 160 296 27 136 274 14 180 287 170 198 159 139 22 291 28 77 280 24 246 2 215 67 203 60 57 220 4 25 237 297 129 222 245 284 207 6 179 192 264 272 86 148 115 92 270 97 240 31 146 80 83 206 11 9 85 253 273 241 210 228 23 10 268 40 106 302 175 37 5 189 230 238 16 70 249 74 276 84 41 32 54 299 226 154 131 36 48 254 58 29 244 277 3 205 137 171 263 121 285 293 169 7 73 295 20 258 294 71 64 163 231 227 45 172 30 223 44 63 267 69 204 197 100 62 250 278 265 88 53 79 122 168 234 298 213 208 164 193 124 134 116 133 214 19 15 47 78 127 33 13 281 247 243 177 199 218 176 81 125 290 101 303 132 147 255 259 257 235 187 18 149 90 43 229 51 161 183 130 221 145 135 17 212 87 66 34 123 93 68 35 109 26 82 262 156 138 56 21 174 153 112 158 142 219 150 98 202 91 256 38 209 165 217 184 99 8 46 195 196 185 173 12 266 242 186 283 236 144 39 89 289 119 61 157 190 94 96 155 141 225 260 162 95 76 108 50 113 128 216 200 191 181 271 75 110 117 306 103 111 152 114 282 104 72 140 182 269 118 > 15 1 -0.11 10 0.42 11 -0.14 12 -0.15 13 0.11 14 0.08 15 -0.15 16 -0.15 17 0.28 2 -0.56 3 -0.36 33 0.15 34 0.15 35 0.15 8 0.28 > 8 > 6 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 9 hydrophobe 4 4 5 6 7 hydrophobe 6 11 12 13 14 15 16 rings > 17 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 03E4CC0700000001 > 36.9595 > 30.447 > 10595046 47 18261111838561499866 11089746 13 17022906753274844244 11315181 36 18343023285318712464 12091667 2 17967820431550696512 13288520 33 18413670218986317389 13668630 136 17775573018568806046 1420 363 17060622196709300470 14251718 22 18411138031086514922 14350574 20 17846779624502135586 14729087 3 12612750238018930390 15183329 4 17168144499926103762 15348495 7 8285899261213641022 15716309 27 15051734184018539730 17780758 139 11815891254092189134 1813 80 15410903980684129200 18643901 69 18343586257010844487 19427546 20 18186798042157860229 19489759 90 18187367602070847784 200 152 18113053835309433665 20281389 69 12757153489614431014 20300324 65 18333731286576955680 20871999 31 18187917375159543901 21150785 3 18335143111927212502 21267235 1 18335985359071652427 21307412 95 18268981159389003087 21403212 168 12679471872146561215 21426921 1 18338797814735872873 2297311 6 18412263934565722865 23081809 10 17676486108615160400 23198884 109 17458345234472733434 23402539 116 18334010579688921100 23557571 272 18412827962677378085 23559900 14 18409720777282770184 300161 21 14490191627103155088 335352 9 18336256887378950501 351380 3 14620790475789080844 7062679 117 18334577940753142402 > 344.06 17.4 2.03 1.01 34.6 1.42 0.06 -9.1 -6.64 -3.58 -0.32 0.21 -0.02 0.08 > 665.809 > 213.1 > 2 5 10 $$$$