40326 -OEChem-04202402073D 46 48 0 1 0 0 0 0 0999 V2000 3.2230 2.0378 -2.2091 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4190 3.7987 0.1519 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4460 -1.9145 0.5696 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9259 -3.4098 1.5304 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8033 0.7756 0.2365 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5886 -1.1656 -0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4809 -0.1646 -0.0566 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6707 -1.2335 0.9717 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9857 -0.6758 -0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4740 -2.2532 -1.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7765 1.2108 0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6549 -2.3134 1.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1014 2.2276 -0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5907 -2.8873 0.6151 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8406 -2.3061 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2422 -1.0214 0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6079 -3.0472 -0.8527 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4111 -0.4778 -0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7769 -2.5036 -1.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1785 -1.2189 -1.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8396 1.7698 0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9482 1.8676 -0.7946 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7931 2.6394 1.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9775 2.8691 -0.7725 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8224 3.6408 1.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9146 3.7557 0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6530 -0.2495 -0.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0876 -0.9530 1.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3296 -0.1339 -0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1053 -0.0201 0.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6656 -1.5215 0.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9913 -1.9689 -2.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9310 -3.1776 -0.8529 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4374 -2.4737 -1.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7096 1.4280 1.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2752 -3.7665 0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7749 -3.1889 1.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6536 -0.4652 1.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3084 -4.0498 -1.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3746 -3.0806 -2.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0898 -0.8006 -1.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9905 1.2045 -1.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4988 2.5508 2.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2733 2.9614 -1.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7731 4.3310 2.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1590 4.5355 0.3193 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 > 40326 > 1.2 > 5 38 121 150 238 196 223 142 191 109 286 137 233 182 127 1 76 117 90 10 81 166 151 219 299 80 171 130 319 241 15 8 321 252 128 305 181 2 29 110 271 222 216 6 129 376 351 74 136 236 206 211 200 9 342 312 104 47 261 18 285 32 316 148 253 20 320 116 19 203 267 114 307 124 157 82 189 105 175 61 146 213 268 54 180 111 270 231 101 308 34 302 14 210 192 93 277 112 361 169 374 45 269 160 363 254 60 278 154 63 215 7 243 249 99 357 28 262 21 87 336 186 256 3 86 276 56 23 94 348 242 98 59 27 199 379 83 217 35 354 16 78 340 41 72 297 165 152 240 85 24 126 356 40 205 251 279 113 314 204 202 281 292 91 190 187 344 310 209 350 106 31 335 70 364 298 195 84 49 343 227 69 102 71 4 147 287 234 134 115 193 57 377 42 172 89 62 345 301 288 66 257 194 163 284 349 259 248 77 46 12 331 337 36 17 355 64 51 176 341 246 304 294 132 65 33 55 138 95 141 125 266 250 323 367 92 139 58 73 103 212 44 225 50 313 221 332 255 324 135 378 201 330 328 39 96 30 245 275 311 170 325 133 118 123 185 100 207 273 333 230 162 293 188 155 48 11 264 375 119 239 309 52 229 97 347 265 177 214 149 174 369 244 353 107 22 173 334 25 359 318 373 88 26 131 346 75 237 322 280 232 260 164 68 168 167 108 79 247 296 122 274 43 218 53 235 290 198 295 184 156 263 179 282 67 370 372 272 224 289 159 358 326 329 300 368 303 161 208 352 338 258 120 317 283 183 178 140 339 197 158 371 144 360 365 143 226 306 220 228 37 362 13 145 291 153 315 327 366 > 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 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 00009D8600000005 > 72.6506 > 25.372 > 10498660 4 18191864737097464382 10708813 3 18263649454820260828 10871710 139 18338517443987367059 11513181 2 18201165450354291294 12038231 1 18337390542820466104 12156800 1 14003066232404271549 12553582 1 18122354741813699953 12788726 201 18270978915680462453 12978246 48 18050001099932834913 13122387 1 17760366587202716280 13140716 1 18335143141127132258 13402501 40 17548130494866806216 14114207 22 15743231533203059609 14117953 113 17329133681777399581 14363568 33 16470389747223543795 14466204 15 18262508209754983882 14790565 3 18270405984698123913 14931854 50 18192991753890814701 151778 21 17261599469943925025 17977149 70 17475254405027535550 19311894 1 17981327789953520462 19930381 70 17907291401413419235 20764821 26 18338238266633920736 20775438 99 16687352575698276991 21857420 4 15113892041136802206 21864079 5 18336828585104938027 22113638 7 17832693583064350785 238918 7 15238875082718145915 392239 28 18126002912942526088 463206 1 18266179615880530497 5048184 11 17907580229110487681 57527585 103 17387710515554390648 5895379 119 18341886343330708778 70634741 139 15810062203366502117 7097593 13 18120091680548311260 > 521.2 8.68 5.84 1.42 2.31 2.76 -0.3 -1.25 -2.22 -0.4 1.05 0.28 0.03 -2.16 > 1094.316 > 295.9 > 2 5 10 $$$$