16222096 -OEChem-04192417023D 51 54 0 1 0 0 0 0 0999 V2000 -0.5450 6.2240 0.6377 I 0 0 0 0 0 0 0 0 0 0 0 0 3.3798 1.2602 0.5780 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0808 -0.5052 1.7662 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5137 2.2659 -2.8514 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2588 -3.2492 0.9803 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8962 -2.6351 -2.4053 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4317 -2.6471 -0.5252 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1934 -1.0680 -0.3854 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2103 0.3984 -0.9077 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2908 -2.4433 0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8392 -1.0204 0.1804 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8598 -2.4906 0.8521 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7509 -2.9952 -1.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8473 -0.3605 1.5663 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4770 1.0280 1.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7771 0.2691 -0.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8486 0.9690 0.8537 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7394 -2.4328 -1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8753 -1.9006 -0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0839 -0.5286 -0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7469 -2.8022 0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1674 -0.0568 0.4443 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8302 -2.3304 0.9226 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0404 -0.9578 1.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8167 1.7044 -0.5633 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4722 2.6210 -1.5594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7692 2.0889 0.7785 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0823 3.9154 -1.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3791 3.3831 1.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0358 4.2965 0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1972 -0.4265 -0.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6229 -3.3697 1.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4425 -1.6037 1.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8706 -4.0727 -1.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0363 -2.4611 -1.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4018 -0.9781 2.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8379 -0.2478 1.9715 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7916 -1.6204 0.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5662 1.4377 2.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8256 1.7056 0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7853 0.1809 -0.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1940 0.8689 -1.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5487 0.4349 1.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2414 1.9840 0.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9413 -3.4508 0.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5930 -3.8740 0.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5100 -3.0314 1.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8130 0.0735 -1.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0021 1.3910 1.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1810 4.6109 -2.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3429 3.6573 2.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 22 1 0 0 0 0 3 24 1 0 0 0 0 4 26 1 0 0 0 0 5 10 1 0 0 0 0 5 45 1 0 0 0 0 6 18 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 8 38 1 0 0 0 0 9 20 1 0 0 0 0 9 25 1 0 0 0 0 9 48 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 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 17 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 21 46 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 47 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 27 49 1 0 0 0 0 28 30 2 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 M END > 16222096 > 0.8 > 1 241 9 304 177 293 312 243 288 226 268 353 319 302 271 248 28 285 213 145 86 46 274 276 379 354 163 188 295 287 66 180 222 106 318 182 204 45 77 232 333 345 164 197 68 244 327 137 143 257 205 195 7 148 307 308 216 229 252 136 67 201 375 341 33 242 370 187 298 178 309 259 313 20 266 25 215 279 351 270 212 278 272 247 253 230 88 158 299 214 19 273 286 105 141 208 96 89 59 170 120 377 363 99 160 340 296 246 380 300 40 108 79 211 42 334 75 269 192 29 122 325 165 207 52 62 97 223 31 277 371 144 218 235 220 126 23 189 190 301 335 261 330 329 22 133 113 267 350 234 101 83 130 265 193 338 173 262 107 282 303 343 34 41 289 155 348 91 162 225 290 191 74 14 43 100 255 81 305 132 35 347 224 54 55 134 82 118 228 361 73 6 227 140 103 306 80 161 167 199 175 364 315 349 346 321 237 320 362 36 365 87 21 219 198 156 283 357 119 127 116 356 174 121 76 112 153 292 157 326 69 129 352 8 92 245 322 149 256 369 49 376 339 147 344 124 284 16 95 373 254 39 372 93 317 125 26 359 142 53 217 337 110 203 71 169 10 250 38 367 366 368 251 13 51 94 297 236 48 146 239 231 104 27 358 185 240 360 176 342 166 61 323 378 98 56 249 78 314 60 194 57 18 131 186 291 135 316 32 183 114 4 30 209 24 184 233 50 123 258 210 150 65 181 15 179 336 324 2 260 63 238 12 159 5 139 109 264 280 154 310 70 17 374 202 332 37 102 168 221 138 172 263 3 355 200 58 281 85 111 128 11 311 90 275 294 196 64 115 328 44 151 47 331 84 206 72 117 171 152 > 35 1 -0.08 10 0.26 11 0.27 12 0.22 13 0.22 16 0.27 18 0.54 19 0.09 2 -0.19 20 0.1 21 -0.15 22 0.19 23 -0.15 24 0.19 25 0.1 26 0.19 27 -0.15 28 -0.15 29 -0.15 3 -0.19 30 0.08 38 0.36 4 -0.19 45 0.4 46 0.15 47 0.15 48 0.4 49 0.15 5 -0.66 50 0.15 51 0.15 6 -0.57 7 -0.51 8 -0.9 9 -0.6 > 7 > 12 1 1 hydrophobe 1 5 acceptor 1 5 donor 1 6 acceptor 1 8 cation 1 8 donor 1 9 cation 1 9 donor 4 7 10 12 13 rings 6 19 20 21 22 23 24 rings 6 25 26 27 28 29 30 rings 6 8 11 14 15 16 17 rings > 30 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 00F7879000000001 > 80.3455 > 60.901 > 10439779 11 18341045332735942689 11513181 2 17703800192940630646 12156800 1 17044340404806970085 12553582 1 18267605562197546345 12633257 1 18260269659329973735 12788726 201 18193009127017792964 13004483 165 18262228916020142856 13122387 1 18339370673436880081 13140716 1 18409726262193435874 13402501 40 18190450572519411069 13965767 371 17983874288642350714 14466204 15 18122904493601834584 14790565 3 17830456446918360900 14955137 171 18050018976146019462 15463212 79 16825586497509088761 17093844 170 18048599209759564769 17980427 23 18200869681858423999 20600515 1 18261398814573892823 20739085 24 18189045577205657066 20764821 26 17185032765534859787 2132832 1 17911212221070934511 22113638 7 18342455963183243283 238918 7 17908979911718215059 4409770 3 17972012791745718222 5171179 24 17552072892481772558 6004065 56 18340750582405879269 653340 110 17979349763886659056 7097593 13 18263365952487481531 86090 222 15669330621081341593 9777508 108 17690840056052360208 9981440 41 17038656432012747897 > 580.82 7.59 7.12 1.72 1.65 3.62 -0.72 -6.05 1.95 5.72 1.31 -0.07 -0.41 1.94 > 1237.215 > 328.4 > 2 5 10 $$$$