20521820 -OEChem-03292408563D 34 34 0 1 0 0 0 0 0999 V2000 0.8161 3.5360 0.1342 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2611 -1.5295 -0.3295 N 0 3 2 0 0 0 0 0 0 0 0 0 -0.9651 -0.5446 -0.1595 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9638 0.8815 -0.1007 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1006 0.4110 -0.0036 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2346 1.8297 0.0593 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8115 -0.7829 -0.3525 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0136 -2.4539 0.8539 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3575 -0.3136 -0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0223 -2.2872 -1.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3357 -1.7185 2.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6967 -1.1060 -0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6987 0.5733 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1055 1.9070 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7356 -0.8663 -0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2416 -0.7084 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5923 3.1725 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6631 -3.3299 0.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0300 -2.7886 0.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7216 -3.1283 -1.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1817 -1.5996 -2.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0081 -2.6562 -1.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3761 -1.3865 2.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6842 -0.8585 2.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1816 -2.4007 2.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6516 1.2568 0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4815 -1.3509 -1.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4004 -1.5208 0.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5353 -0.2454 0.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6185 -0.0766 -0.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7328 -1.6839 -0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1493 4.1114 0.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8397 2.6887 -0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9007 2.5345 0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 17 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 3 9 1 0 0 0 0 3 13 2 0 0 0 0 4 9 2 0 0 0 0 4 14 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 5 26 1 0 0 0 0 6 13 1 0 0 0 0 6 14 2 0 0 0 0 7 12 3 0 0 0 0 8 11 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 M CHG 1 2 1 M END > 20521820 > 0.6 > 1 252 365 241 361 205 291 134 97 295 217 56 169 341 210 209 358 305 191 287 193 319 225 180 271 197 90 226 317 145 2 371 275 360 320 353 228 367 200 369 82 159 37 355 334 227 216 135 285 80 332 104 13 215 318 349 250 70 356 39 283 354 235 26 131 244 299 237 339 198 136 78 36 133 366 329 66 15 379 186 65 264 259 344 246 257 75 350 372 236 96 213 151 69 100 155 323 59 21 170 247 152 211 164 340 183 276 207 343 114 181 121 314 73 140 6 315 255 188 88 77 268 174 378 260 348 192 290 109 199 112 108 218 223 306 49 71 20 143 219 303 249 184 120 301 19 248 357 377 214 347 157 58 189 5 206 221 328 177 167 274 117 370 362 63 325 185 154 38 208 288 310 373 33 171 22 91 233 326 113 48 292 7 67 94 144 29 86 335 51 72 68 14 173 150 76 272 64 294 146 25 364 234 118 194 368 182 224 95 351 279 282 50 132 304 28 110 16 261 321 346 160 126 269 281 148 161 142 309 89 311 158 330 178 202 168 296 115 243 41 374 187 190 307 147 87 127 53 336 331 11 196 324 363 172 84 74 256 212 3 277 61 293 298 345 376 137 106 10 352 24 101 129 313 280 93 138 327 139 312 122 289 342 149 141 253 40 18 47 222 232 55 34 153 270 105 300 83 266 316 322 263 203 359 162 251 286 278 267 179 52 79 123 308 163 46 4 337 31 98 107 103 81 60 23 57 338 85 273 201 220 8 231 297 44 265 99 35 239 111 92 32 119 375 102 284 204 12 262 17 54 195 242 229 258 43 130 30 124 45 254 27 165 116 166 240 333 238 9 230 125 62 176 42 302 245 128 156 175 > 16 1 -0.33 10 0.5 12 0.85 13 0.72 14 0.72 15 0.37 17 0.23 2 -0.66 26 0.4 3 -0.62 4 -0.62 5 -0.87 6 -0.62 7 -0.56 8 0.5 9 0.98 > 5 > 6 1 17 hydrophobe 1 5 donor 1 7 acceptor 4 2 3 4 9 cation 4 3 5 6 13 cation 6 3 4 6 9 13 14 rings > 17 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 0139235C00000001 > 41.5392 > 30.485 > 10967382 1 18267868461309060428 11578080 2 17242150401891377229 11680986 33 18193003844286971216 11806522 49 18410014338260080151 12553582 1 18337951169745167443 13083527 12 18118374389657018193 13380535 76 17977383059754567849 13538477 17 17540536820740462946 14252887 29 18200604609435805967 14787075 74 18260557722960329998 14817 1 16449270877380043522 15375462 189 18115878408115243283 16945 1 18336817615794899758 193761 8 17907579477644009670 20369508 70 18261099765366512051 20645476 183 17319582683586161252 20645477 70 18339636845861755839 20871998 22 18199759046339074527 21524375 3 17977942711394749333 221490 88 18264777738893122483 2255824 54 18339928220342444709 23402539 116 18267581317170737022 23419403 2 17755054047696448200 23557571 272 17694480569311610234 23558518 356 17254826997891972104 23598294 1 17400655826210539137 2748010 2 17976839896678224748 3071541 37 18265057018772383973 33824 294 18264204893455961323 34934 24 18193839241227657853 352729 6 17473549525980193477 42630746 31 18269835479121300973 6138700 20 18410860997164452564 7364860 26 18341614866731784229 81228 2 17550655626620481993 81539 233 18190171485328225821 9841814 1 18334573508726584555 > 323.82 6.01 3.85 1.12 9.11 2.76 -0.35 -0.84 0.36 -3.7 -0.22 -0.59 -1.06 0.01 > 629.14 > 197.1 > 2 5 10 $$$$