70558820 -OEChem-04262411493D 37 37 0 1 0 0 0 0 0999 V2000 -0.4831 1.3615 2.4510 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.9817 -3.0395 0.7194 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4430 -2.1645 -0.8097 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4854 0.3314 0.7678 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6982 -0.6731 0.7744 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5384 1.3002 -0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8925 2.0009 -0.6269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0158 -0.1345 0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3139 -2.0088 0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0094 1.0398 -0.9161 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3996 -0.4321 -1.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8366 0.6553 1.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6041 0.0602 -1.5848 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0411 1.1477 0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1423 0.9781 -0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4249 0.8501 -0.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2556 0.0148 -0.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0662 -1.2875 0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4200 -0.2353 0.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8872 -0.9454 1.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3167 0.7454 -1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2356 2.0719 -0.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1276 2.6311 0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8033 2.6789 -1.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8794 0.3751 -1.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7791 -1.0295 -1.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5623 0.8866 2.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2734 1.6372 0.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9015 -0.1682 -2.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6817 1.7602 1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3626 1.2336 -1.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2095 0.4773 -0.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3112 -0.1978 -1.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7658 -3.8984 0.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0350 -1.1125 1.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8960 -1.9705 0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1362 -1.7880 -0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 9 1 0 0 0 0 2 34 1 0 0 0 0 3 9 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 10 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 10 15 2 3 0 0 0 10 25 1 0 0 0 0 11 13 1 0 0 0 0 11 26 1 0 0 0 0 12 14 2 0 0 0 0 12 27 1 0 0 0 0 13 16 2 0 0 0 0 13 29 1 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 15 17 1 0 0 0 0 15 28 1 0 0 0 0 16 31 1 0 0 0 0 17 18 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 M END > 70558820 > 0.8 > 1 47 294 23 95 80 236 263 21 110 91 49 183 265 257 290 104 258 267 210 97 266 250 302 200 229 298 300 268 171 118 120 315 270 246 254 62 311 205 174 90 151 135 207 33 279 115 87 127 19 307 216 113 114 85 148 93 304 65 98 66 242 297 48 289 73 149 318 31 160 180 277 239 227 275 3 103 67 271 154 15 184 16 58 61 9 105 161 76 186 199 158 159 94 8 100 96 255 316 7 64 156 129 79 178 284 310 301 221 121 247 102 72 29 145 212 82 243 165 71 139 32 69 306 122 53 133 276 244 251 55 128 70 218 192 272 116 231 222 107 77 299 144 78 312 291 293 142 46 22 146 256 170 130 308 10 232 14 117 188 2 313 59 295 36 164 123 34 50 194 237 81 140 167 42 240 4 27 261 132 5 187 185 296 56 226 286 202 228 206 112 75 201 138 219 264 223 153 162 39 303 74 168 13 198 101 157 163 18 230 288 241 225 317 111 283 234 182 143 215 181 136 176 86 68 125 273 134 57 248 92 204 43 274 282 259 108 280 245 119 208 292 12 191 179 35 175 131 249 99 285 203 38 44 124 126 60 213 109 238 287 217 172 147 40 252 278 52 269 51 89 177 6 11 195 305 30 209 211 224 233 37 26 155 84 235 150 137 253 260 45 83 166 173 106 197 88 189 169 20 309 28 220 141 63 152 314 262 25 196 24 281 17 193 214 190 41 54 > 24 1 -0.23 10 -0.29 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.29 16 -0.15 17 0.14 2 -0.65 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 34 0.5 4 0.23 5 0.2 7 0.14 8 -0.14 9 0.66 > 7 > 6 1 1 hydrophobe 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 9 anion 6 8 11 12 13 14 16 rings > 18 > 0 > 2 > 0 > 1 > 0 > 1 > 1 > 0434A46400000001 > 34.4356 > 30.506 > 10366900 7 18271792533284589593 10498660 4 18335978684270760869 10759866 29 18187642479561515179 11488393 25 18057340395741162791 11759241 127 17603868867000104733 11961588 58 17677625318325557804 12293681 25 17315099712966009571 124424 183 10303808800648049181 12592029 89 18261392221830520986 12596599 1 16270490068277291285 13464513 79 18341329002709745935 13583140 156 12685681943347558389 14251732 17 7997702986680265853 14251739 40 15791720876192558217 14251764 30 17275107241053330647 14787075 74 18130218384619707089 15502722 9 18190739730559520143 173720 79 18041830805505410736 17834072 14 10881402028242223263 18186145 218 18202280269145457824 18511873 20 10735867383502971421 19784866 135 14979398344265302917 19784866 140 17560805385643299389 21521721 280 18341056336489660481 21524375 3 18040715831905717720 22950370 63 16343704348257911173 23402539 116 18340760537817687758 23419403 2 17557707150817819507 23503958 8 14116936046698105725 23559900 14 17974272232475430803 23622692 88 14923941254699863336 3060560 45 18408317774770674836 3323516 105 17917709102013526965 351380 180 13190336872727320765 4325135 7 17458062668906541725 474229 33 18333729143472365551 4990 188 17917713478558821540 58051976 378 18335137566533674205 6442390 28 18410292544571941478 81228 2 18051150356288661890 8509985 295 10879992471726149933 9971528 1 7925909287758756349 > 364.64 9.2 2.25 1.58 7.19 1.44 0.6 -0.99 -2.9 0.41 0.46 -0.49 -0.56 0.42 > 716.095 > 221.1 > 2 5 10 $$$$