54382 -OEChem-09221617443D 41 42 0 1 0 0 0 0 0999 V2000 5.6540 -1.7277 -0.3132 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.5590 -0.0040 0.6179 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1900 1.2222 1.7922 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7007 1.8012 -0.2421 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1798 -2.2112 -0.7066 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2303 2.5356 -0.6426 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.5145 2.4916 0.8293 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.4635 -2.2553 0.7658 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7971 0.1878 -0.6303 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6322 0.2274 -2.4448 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9894 -1.0846 0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8497 -0.3107 -0.5967 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5105 0.2079 -0.2031 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4082 -2.3687 -0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3266 -1.0991 1.8125 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0246 0.4021 -0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4271 0.2092 -1.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2684 -0.0766 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9210 0.1871 -1.5019 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4194 0.7315 0.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1744 0.1628 -0.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7476 -1.0563 -0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7737 1.3593 -0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9459 1.3367 0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9200 -1.0790 0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5191 0.1176 0.8173 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7726 0.0932 1.6252 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9606 -0.7007 -1.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4672 1.0630 0.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2684 -2.3902 -1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0661 -3.2072 0.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4336 -2.5520 0.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6474 -0.1235 2.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4523 -1.3978 2.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1275 -1.8183 2.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8755 1.4545 0.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8776 -0.6879 -2.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8970 1.0796 -2.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6450 0.0916 0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8155 -0.7946 2.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8355 0.9635 2.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 20 1 0 0 0 0 3 20 1 0 0 0 0 4 20 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 17 1 0 0 0 0 9 19 1 0 0 0 0 10 17 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 28 1 0 0 0 0 13 17 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 18 2 0 0 0 0 16 36 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 2 0 0 0 0 24 26 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 39 1 0 0 0 0 27 40 1 0 0 0 0 27 41 1 0 0 0 0 M END > 54382 > 0.8 > 1 309 206 72 218 38 347 66 238 134 261 181 164 3 291 268 65 222 6 348 50 318 61 185 284 137 120 313 158 96 350 235 247 51 160 285 245 328 193 148 10 330 83 141 125 279 115 117 297 174 334 118 143 30 203 251 255 262 172 111 344 121 44 310 305 90 232 155 159 231 257 256 103 25 303 169 130 227 338 157 269 283 74 144 322 316 197 89 286 12 16 84 282 250 327 175 224 290 19 281 196 104 317 132 275 325 342 110 216 177 139 272 9 331 108 128 239 273 162 266 68 236 188 346 163 258 180 242 64 198 252 311 99 32 87 302 93 213 241 131 116 229 8 77 183 182 211 129 341 100 39 345 178 67 136 145 324 53 147 215 102 351 304 106 205 81 152 335 170 179 190 339 113 264 151 314 274 35 123 15 191 336 201 13 299 63 95 301 5 135 263 226 265 214 98 319 246 254 244 219 276 168 33 278 288 149 126 153 237 220 308 217 280 189 295 11 92 18 23 333 195 228 58 69 7 80 240 109 45 105 277 176 31 27 82 187 49 36 321 34 97 332 248 253 79 56 124 270 112 329 54 260 37 200 289 107 42 204 114 259 315 43 138 223 293 20 294 47 184 337 166 22 271 306 192 41 57 312 173 26 202 156 221 326 154 14 29 150 59 88 161 73 24 146 85 194 199 4 209 225 343 210 349 233 2 101 296 76 94 46 243 142 28 300 230 48 119 71 298 171 208 21 75 127 70 17 287 86 165 122 307 55 140 249 40 340 320 186 234 91 78 60 212 133 352 167 62 207 52 267 292 323 > 29 1 -0.14 10 -0.57 11 -0.19 12 -0.06 13 -0.1 14 0.09 15 0.09 16 -0.19 17 0.72 19 0.42 2 -0.34 20 1.16 21 -0.14 22 0.19 23 0.19 24 0.19 25 0.19 26 -0.14 27 0.14 28 0.1 29 0.1 3 -0.34 36 0.15 4 -0.34 5 -0.19 6 -0.19 7 -0.19 8 -0.19 9 -0.43 > 6.6 > 3 1 10 acceptor 3 11 14 15 hydrophobe 6 21 22 23 24 25 26 rings > 27 > 0 > 2 > 0 > 1 > 0 > 1 > 1 > 0000D46E00000001 > 46.4399 > 15.223 > 10 15 18334015003637286560 11315181 36 18259984903298598173 11963148 33 16081082697539527322 12596602 18 18410857642019144896 13668630 136 13695583347858250624 13782708 43 13190343478107453192 13862211 1 15864068771860732060 14341114 176 18341615888891575420 14848160 23 12685091484291590644 14849402 71 18189340250523047140 14856354 85 18339361975695836447 14931854 50 10951772924599526555 14933364 13 18343866619627662412 15064981 194 12751230459436119691 15716309 27 17385724703139315788 16110190 28 18411704292064349077 17349148 13 15502661464463767918 17780758 139 18259705623271695699 1813 80 16661223455353022943 19377110 9 17822004302975819848 2026 5 12613022890542556832 20281389 69 17775566424955288352 21033648 29 17131818872367174787 21315759 148 18412269419445129966 21756936 100 18059565914675558014 22224240 67 18333730238494165642 23559900 14 17982480143017185519 3009799 131 11959728283523304262 312425 54 18261114036714506066 3663271 9 18408039606939556506 4073 2 18334020501164095618 4340502 62 18412546501171261902 465052 167 14706927320578918690 4938544 92 17822286826383967805 5104073 3 18261952925468697386 5364581 5 18198057182359086985 5758199 1 18114184159744728168 59682541 35 17458348576342424728 6328613 192 14333120918991853418 9689198 14 17917716829255927768 9953998 17 18408041818974457281 > 494.86 19.42 2.07 1.44 10.35 0.17 0.05 -3.98 -8.42 -1.29 -0.13 -0.12 -0.1 0.34 > 1044.416 > 281.7 > 2 5 10 $$$$