40463 -OEChem-10091915093D 46 48 0 1 0 0 0 0 0999 V2000 0.0230 2.0748 -1.2619 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7932 2.3400 1.5754 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1821 -1.1599 0.2583 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1711 -1.8807 -0.6761 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0380 -0.5748 -1.2733 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9735 1.0237 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6271 1.3951 0.5215 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1712 0.0190 0.7361 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1698 1.6467 0.6105 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1401 0.7912 -1.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4867 1.5567 -0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5258 -1.1134 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2447 1.9477 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4789 -2.2153 -0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0319 -2.1329 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8367 -1.3831 -0.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4530 -2.8063 1.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1902 -1.3065 -0.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8065 -2.7296 1.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6751 -1.9797 0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9405 0.2561 -0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5012 1.0469 0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2578 0.2738 -1.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4102 1.8838 1.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1668 1.1107 -0.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7430 1.9158 0.6525 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6332 2.0627 1.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5102 -0.2273 1.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3748 2.6280 0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0378 1.7896 1.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0549 1.0171 0.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2712 1.7494 -2.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0446 0.1991 -1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3233 0.2690 -1.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6450 1.3649 -1.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6097 -2.1383 -1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8905 -3.1825 -0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4671 -0.8701 -1.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2138 -3.3928 1.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1848 -3.2577 2.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7284 -1.9573 0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4652 1.0562 0.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5890 -0.3526 -1.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0792 2.5144 1.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2045 1.1358 -0.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4506 2.5684 1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 3 12 1 0 0 0 0 3 14 1 0 0 0 0 4 12 2 0 0 0 0 5 18 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 27 1 0 0 0 0 8 12 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 2 0 0 0 0 11 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 17 19 2 0 0 0 0 17 39 1 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 25 2 0 0 0 0 23 43 1 0 0 0 0 24 26 2 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > 40463 > 1 > 1 211 184 330 311 248 41 238 114 113 66 104 218 344 108 335 153 199 310 17 145 256 179 255 283 241 245 313 105 319 350 172 191 119 122 257 320 56 21 24 219 185 22 234 282 90 346 331 126 290 269 118 86 275 315 27 226 55 42 171 216 125 261 192 208 349 94 305 271 9 129 99 268 12 115 130 259 124 342 272 59 267 167 46 229 193 142 68 147 34 280 74 228 188 154 35 263 214 37 5 300 304 112 133 165 28 139 306 252 182 274 212 38 205 61 50 353 186 150 54 264 163 91 351 233 48 14 190 89 203 8 77 36 84 201 178 173 308 294 58 189 180 6 345 144 131 328 143 262 97 223 152 43 240 160 88 175 170 161 249 7 169 317 312 63 230 107 164 159 138 266 31 44 137 213 354 73 197 356 204 16 327 202 209 270 174 103 92 80 296 250 177 253 273 318 336 187 246 141 30 116 128 23 29 322 298 65 78 287 106 127 76 222 198 117 329 53 347 158 102 309 81 333 72 134 157 69 67 338 10 258 195 326 231 239 339 45 60 123 235 324 111 321 71 316 176 325 149 83 297 194 332 155 120 3 140 206 100 254 196 146 151 265 33 20 96 284 39 295 181 101 221 132 279 341 227 52 301 307 276 32 4 40 277 79 166 18 148 2 13 95 110 136 87 49 11 348 98 236 70 62 210 285 302 299 281 217 82 19 109 337 244 200 220 215 93 162 291 85 314 323 288 352 343 286 232 340 260 207 292 293 251 225 242 278 51 224 247 168 25 237 243 355 26 57 75 15 64 289 121 156 47 303 183 334 135 > 38 1 -0.14 10 0.09 11 -0.19 12 0.72 13 0.28 14 0.42 15 -0.14 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.14 20 -0.15 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.1 28 0.1 3 -0.43 35 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.17 6 -0.19 7 -0.06 8 -0.1 9 0.09 > 7.6 > 5 1 4 acceptor 1 5 acceptor 3 6 9 10 hydrophobe 6 15 16 17 18 19 20 rings 6 21 22 23 24 25 26 rings > 26 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 00009E0F00000001 > 77.1631 > 25.372 > 10906281 52 18409738378337921228 11513181 2 17917152693237477527 12390115 104 18334868233313964699 12633257 1 17968365836272673700 12788726 201 17988651735637832120 13402501 40 18408601465628477469 13726171 33 17825972556885258756 14020679 6 17676494985653353889 14394314 77 18272375235471872329 14464042 87 17917713457400678281 14790565 3 18337675200521209629 14840074 17 18113907047822359509 14931854 50 18272930497211676597 15183329 4 18273493464112682993 15238133 3 18187646955528743774 1601671 61 18408885170289417548 17349148 13 13254804567831307976 18608769 82 18267022941784663019 21033648 144 18334566928610269247 21033648 29 18129654339623556338 21279426 13 18341337712528817582 21298829 104 18341331085822411425 21421861 104 17750217163719747954 23559900 14 18200584933848037488 2838139 119 18271804571444923939 338550 245 18336552594669829404 3459 110 18189916347486691819 350125 39 18263650718163248635 3680242 22 18189045422085967346 404807 14 15619226000498613447 474 4 18409726227981104587 508706 21 18188772872093761603 5104073 3 18040994051081558074 513532 50 17489588940060987174 6328613 192 18337393867732347460 7226269 152 18272934929153884457 > 521.2 13.53 3.38 1.3 1.49 1.33 0.04 -8.3 -0.8 0.52 0.94 0.18 -0.16 0.18 > 1096.338 > 294.8 > 2 5 10 $$$$