545130 -OEChem-09042107113D 39 40 0 1 0 0 0 0 0999 V2000 0.8368 -3.2340 0.1465 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0117 0.2505 0.6919 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3822 0.5934 -0.3968 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4155 1.0400 -1.4719 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2785 -2.0458 -0.4142 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4028 -2.7735 0.6993 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9984 -0.7716 -0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5514 -3.6618 0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3544 0.3231 0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3630 -0.6799 -0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0081 1.5057 0.6839 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0504 0.5043 -0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2671 0.5276 0.0244 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3728 1.5972 0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9685 1.8925 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8067 0.6422 -0.3819 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9481 -0.4679 -0.9103 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2955 2.9251 0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0226 1.8330 -0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1527 -2.1361 -1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3911 -2.3934 1.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4914 -3.1359 0.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5598 -4.0079 -0.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5219 -4.5424 1.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8972 -1.5269 -0.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3242 0.1330 1.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4806 2.3559 1.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8442 2.5462 0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0129 1.7755 0.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9829 2.2779 -1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4276 -1.4309 -0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9541 -0.1067 -1.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9854 -0.6402 -0.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2361 2.5687 1.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8715 3.8561 0.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2838 3.1605 0.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9911 2.0540 0.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6171 2.6513 -0.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0774 1.7260 -0.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 9 1 0 0 0 0 2 16 1 0 0 0 0 3 12 1 0 0 0 0 3 19 1 0 0 0 0 4 16 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 10 25 1 0 0 0 0 11 14 2 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 26 1 0 0 0 0 14 28 1 0 0 0 0 15 18 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 M END > 545130 > 0.8 > 1 171 272 354 143 61 347 147 319 85 316 240 224 84 283 268 203 194 227 250 326 91 303 178 128 292 255 47 301 242 310 96 207 123 56 215 100 86 311 256 299 185 281 193 296 191 62 180 218 55 93 241 211 43 71 205 313 216 162 58 72 77 144 336 155 107 246 174 257 101 146 187 284 63 183 332 204 254 223 259 125 267 324 181 158 238 57 156 135 295 346 270 76 202 314 22 116 132 269 164 341 15 165 151 358 65 48 59 40 212 327 351 148 312 363 87 345 175 169 192 18 141 24 92 113 68 225 321 98 121 252 73 247 34 290 279 306 335 64 265 27 120 231 154 112 139 52 330 131 102 325 80 339 166 44 109 234 300 208 8 273 244 54 228 21 307 6 182 308 298 278 150 142 338 5 291 104 226 196 285 88 97 221 173 261 360 344 30 280 137 342 53 90 115 236 108 99 302 42 9 318 106 260 277 251 334 51 350 222 124 38 119 293 25 186 184 209 26 229 349 66 201 190 117 11 35 263 172 157 359 45 294 79 258 168 352 74 23 67 118 32 149 288 31 348 94 264 357 95 214 232 199 111 159 331 153 163 105 103 353 161 198 60 12 362 249 37 70 230 78 69 340 133 41 233 81 275 7 2 217 286 3 210 323 110 13 289 75 16 266 356 235 177 179 220 317 126 271 122 305 239 167 262 130 28 49 309 140 274 46 328 237 276 197 134 287 343 297 33 17 333 361 20 195 14 245 304 145 4 322 219 200 213 152 176 315 188 206 10 29 129 114 329 355 136 36 50 19 248 89 282 170 82 39 337 83 320 243 189 160 138 127 253 > 21 1 -0.3 10 -0.15 11 -0.15 12 0.08 13 0.06 14 -0.15 16 0.66 19 0.28 2 -0.23 20 0.1 21 0.1 25 0.15 27 0.15 28 0.15 3 -0.36 4 -0.57 5 0.08 6 -0.05 7 -0.03 8 0.09 9 0.08 > 6.6 > 6 1 1 acceptor 1 17 hydrophobe 1 18 hydrophobe 1 3 acceptor 1 4 acceptor 6 7 9 10 11 12 14 rings > 19 > 0 > 3 > 0 > 0 > 0 > 1 > 1 > 0008516A00000001 > 51.2435 > 30.447 > 11265709 11 17111848167905365643 12553582 1 17257929296015230703 12716301 132 18195795478709110730 12730499 353 18263933146601580561 12788726 201 17829043561337968594 13140716 1 17904492048998717043 13464514 151 18269844120368374283 13583140 156 17023459862635582616 14178342 30 18053921993057695019 14787075 74 18201435939026067445 14790565 3 18410865326043587496 15442244 35 17549544011811802297 16752209 62 18122333838456167010 16945 1 18338806722339256570 17357779 13 17763730388615270799 18186145 218 18338517430733258844 19784866 34 18340208479390184664 19784866 9 18196933271079676328 201361 129 18196657285255870465 20602899 9 15769503126830450366 20645477 70 18055065468165852637 21421861 104 17758400668912471841 21501502 16 18196082253870350517 21524375 3 18333445443639461010 22182313 1 17986133983354726166 2255824 54 18051130285621657227 23402539 116 18343577439400884940 23419403 2 17268682789821909287 23526113 38 17846508049446206010 23557571 272 18051144884695629076 23558518 356 17827919847516640704 23559900 14 18343024415765347764 23598291 2 17913193283673568245 25 1 18341611473517586412 2748010 2 17841431741831794368 2871803 45 18342161303042192655 3091708 16 9122881609146713483 350125 39 17906460179360682136 352729 6 18265897041249890667 3759504 43 18334858354962497774 458136 41 18336555897520194123 474 4 18336550434469908849 58051976 378 18412823616138560029 633830 44 18270963431911657316 7364860 26 18050284765374443075 81228 2 17756978274522957307 8272917 22 18125163723787887481 84936 182 18200027313959170784 > 367.53 7.49 3.76 0.91 3.11 3.3 0.09 -6.39 1.02 -1.9 -1.01 -0.39 -0.11 -0.17 > 758.474 > 211.2 > 2 5 10 $$$$