444523 -OEChem-12282218563D 42 41 0 1 0 0 0 0 0999 V2000 -2.2136 -0.2865 2.1341 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9315 2.1994 -1.5393 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1068 3.6803 -0.1685 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2518 0.3900 0.1353 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5373 -2.3111 1.0555 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9125 -0.6184 -0.6051 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7363 -1.0687 0.8920 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8904 -1.5912 -1.3213 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7414 -0.8905 -0.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8000 -1.4771 0.1034 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4552 1.4653 0.6792 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9356 0.9995 1.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0750 -0.4064 0.9179 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7895 0.4137 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3858 -1.9885 -1.8267 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8277 0.0355 -0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1401 -0.0659 0.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3931 2.5777 -0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1013 -1.0570 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1359 -0.2830 -1.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0369 -2.0994 -0.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9910 1.8710 1.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4724 1.8467 1.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8247 0.2447 1.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2676 -0.4275 -0.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9485 1.1651 -0.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1578 0.1811 -0.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0738 -2.6070 -1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9547 -1.5509 -2.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6218 -2.6430 -2.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4041 0.4834 -1.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5326 -0.5026 0.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3938 0.8561 0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9805 -0.8325 1.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6728 0.7802 0.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1949 -1.7436 1.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8912 -2.7144 1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8752 2.9133 -2.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2970 -0.7129 1.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6752 -1.4400 0.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8224 -1.9405 -1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5598 -1.6520 -2.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 18 1 0 0 0 0 2 38 1 0 0 0 0 3 18 2 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 4 27 1 0 0 0 0 5 10 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 6 17 1 0 0 0 0 6 19 2 0 0 0 0 7 19 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 19 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 20 1 0 0 0 0 10 13 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 11 22 1 0 0 0 0 12 14 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 14 17 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 M END > 444523 > 0.8 > 1 300 154 103 208 384 145 177 96 331 274 48 272 367 351 72 75 195 41 247 361 311 324 128 47 131 100 373 368 150 285 147 288 33 171 227 70 87 18 194 139 140 23 221 377 304 266 236 232 62 189 125 175 325 380 216 299 9 6 88 27 2 261 382 336 201 183 130 82 184 303 350 15 129 137 259 112 199 280 381 318 372 344 56 161 31 309 157 71 26 338 83 93 158 322 123 279 210 172 213 252 173 343 284 383 273 43 38 243 204 66 148 260 164 365 305 231 295 265 358 225 176 120 46 156 333 242 89 306 248 220 64 122 68 376 124 50 301 270 151 238 44 294 240 328 217 257 250 329 30 141 90 214 196 42 346 219 19 251 109 160 256 337 61 77 363 326 166 209 359 293 25 290 283 105 276 110 85 239 32 289 167 78 341 319 268 115 340 342 142 234 58 310 40 197 237 193 126 203 118 28 254 387 94 229 111 69 320 362 3 36 135 314 286 369 212 226 54 182 353 316 4 308 185 271 263 302 98 21 378 22 277 345 191 16 163 200 385 99 104 170 223 57 224 52 134 186 312 180 335 113 14 97 187 264 37 297 80 205 86 8 7 281 12 79 159 327 298 354 138 241 291 132 55 211 114 244 215 332 262 375 230 11 169 379 149 92 321 370 364 84 74 307 190 348 59 108 146 133 352 249 202 206 5 179 296 155 73 39 366 356 218 119 10 235 233 253 174 35 317 374 334 136 278 258 107 198 349 269 116 245 165 339 65 81 127 20 360 355 192 188 152 106 255 181 153 267 91 228 282 34 67 63 60 121 13 29 162 222 17 95 275 53 45 357 386 287 207 49 51 178 313 371 143 323 76 330 315 168 347 102 292 101 144 117 246 24 > 22 1 -0.57 10 0.33 11 0.36 13 0.57 17 0.25 18 0.66 19 0.55 2 -0.65 27 0.37 3 -0.57 36 0.36 37 0.36 38 0.5 39 0.4 4 -0.73 40 0.4 41 0.4 42 0.4 5 -0.99 6 -0.7 7 -0.85 8 -0.85 > 9 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 1 7 donor 1 8 donor 3 2 3 18 anion 3 9 15 16 hydrophobe 4 6 7 8 19 cation > 19 > 2 > 0 > 0 > 0 > 0 > 1 > 4 > 0006C86B00000001 > 33.4195 > 55.935 > 10610426 29 17989485259719004713 10753850 27 18343012324515005343 12363563 72 18409173233387127666 12553582 1 18261112967420650042 12596602 18 14692569927339465398 12788726 201 18042394734178853249 12892183 10 14045755810887779990 13544653 18 18201720699309959408 13583140 156 14692286205725145802 14178000 29 18341607178566108365 14251757 5 18113614560923703869 14251764 38 11676036738553097478 14508225 48 18333447638621379540 17041 50 18042392694570339241 17539 30 18338227155152774477 1813 80 18270701842612388924 18222031 100 18201437012783598814 19784866 240 18130226055763574823 19784866 34 7997702990511172135 20374829 77 18411412912555287722 20645477 70 18047741887358926723 20671657 53 18337961211019944377 20871999 31 18040992904108654333 21069387 34 18128530656093904783 21728266 224 18116699739412426242 22079108 93 8646766711947365029 22620623 9 18336817598626035133 23402539 116 18261396620156671810 23557571 272 18340489946240957220 23559900 14 18041277768447518776 2838139 119 13045935820308140542 2871803 45 18408882919689780618 2916195 48 11530483332989994758 314173 85 18411983559364273904 3286 77 17275101764795915762 5207 123 18342731949165421685 59755656 520 17909554956236686896 6049 1 17170679058589766609 > 348.5 11.6 2.86 1.49 13.69 2.27 0.1 -11.19 -2.94 -0.67 -0.89 -0.92 -0.33 0.29 > 671.67 > 210.1 > 2 5 10 $$$$