119171 -OEChem-10091912563D 83 87 0 1 0 0 0 0 0999 V2000 4.6139 0.3100 -0.8133 P 0 0 0 0 0 0 0 0 0 0 0 0 4.5896 0.5691 0.7948 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8232 -0.7772 -0.9090 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9378 1.5705 -1.5748 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8190 -1.3215 0.9914 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5022 -3.1085 1.6400 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8678 4.3750 -0.5388 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.6687 2.7934 -2.0481 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7469 -1.9377 -2.4922 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5425 -0.6297 0.7628 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.4233 3.2617 -0.9101 N 0 3 0 0 0 0 0 0 0 0 0 0 6.8898 -0.1533 1.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8194 0.9378 1.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0658 -0.4229 -0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1703 -0.6156 -1.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2161 -0.7977 0.0587 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4491 -1.4501 1.9068 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2245 0.3152 1.7965 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8840 -1.1699 -2.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0690 -1.7696 -0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6743 0.5374 0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8702 -2.2702 -1.4726 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7554 -1.0221 -3.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2366 -2.1674 0.9151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8869 1.2686 -0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9637 1.0310 1.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2490 -3.1927 -1.8726 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3824 2.5093 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4592 2.2714 2.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6685 3.0106 1.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7279 -1.5807 2.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -0.5633 2.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2062 0.3544 -0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5213 -1.6011 0.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1871 1.4962 -0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3640 -2.5071 -0.5426 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6657 -1.6737 1.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3119 1.4122 -1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9532 2.6165 0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3386 -3.4732 -0.7923 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6402 -2.6400 1.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4766 -3.5397 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2209 2.4699 -1.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8624 3.6740 0.4678 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9963 3.6007 -0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6234 1.0937 2.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1422 1.8978 0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7670 -1.2464 -0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4602 0.4592 -0.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8015 -1.2504 0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1965 -2.2410 1.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3225 -1.2871 2.9831 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4979 -1.8275 1.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5696 1.2380 1.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1308 0.5128 2.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0052 -0.4420 1.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5742 -2.3324 -3.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6432 -0.4083 -3.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1874 -0.5595 -4.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0974 -2.0063 -3.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6687 0.8681 -1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5595 0.4599 2.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8604 -2.7276 -2.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9136 -3.4429 -1.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1560 -4.1319 -2.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6780 2.6589 3.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2909 3.9720 1.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1925 -1.4987 3.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1231 -2.5989 1.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4334 0.4381 2.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5384 -0.7353 2.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1984 0.7521 -0.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1489 -0.1107 -1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4792 -2.4778 -1.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8163 -0.9744 2.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4966 0.5372 -1.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0742 2.6850 1.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2102 -4.1752 -1.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5276 -2.6903 1.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2355 -4.2919 -0.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1036 2.4129 -1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6873 4.5546 1.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7040 4.4243 -0.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 15 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 5 24 1 0 0 0 0 5 31 1 0 0 0 0 6 24 2 0 0 0 0 7 11 1 0 0 0 0 8 11 2 0 0 0 0 9 19 1 0 0 0 0 9 22 1 0 0 0 0 9 57 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 28 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 23 1 0 0 0 0 20 22 2 0 0 0 0 20 24 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 25 28 1 0 0 0 0 25 61 1 0 0 0 0 26 29 2 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 29 66 1 0 0 0 0 30 67 1 0 0 0 0 31 32 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 33 35 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 34 36 2 0 0 0 0 34 37 1 0 0 0 0 35 38 2 0 0 0 0 35 39 1 0 0 0 0 36 40 1 0 0 0 0 36 74 1 0 0 0 0 37 41 2 0 0 0 0 37 75 1 0 0 0 0 38 43 1 0 0 0 0 38 76 1 0 0 0 0 39 44 2 0 0 0 0 39 77 1 0 0 0 0 40 42 2 0 0 0 0 40 78 1 0 0 0 0 41 42 1 0 0 0 0 41 79 1 0 0 0 0 42 80 1 0 0 0 0 43 45 2 0 0 0 0 43 81 1 0 0 0 0 44 45 1 0 0 0 0 44 82 1 0 0 0 0 45 83 1 0 0 0 0 M CHG 2 7 -1 11 1 M END > 119171 > 1.4 > 8 377 54 276 166 191 211 407 72 378 293 78 385 102 399 266 340 306 85 244 262 323 240 212 411 271 315 245 35 103 197 155 84 390 424 265 201 313 36 18 343 196 96 325 358 108 375 231 199 409 107 164 100 392 403 225 153 122 95 314 216 42 80 307 268 387 404 339 317 365 13 292 227 305 163 363 257 330 239 308 383 64 278 75 67 230 204 221 174 258 68 412 400 243 324 259 179 229 76 209 394 283 334 298 127 382 162 373 300 274 360 91 183 297 98 37 2 215 414 359 210 69 34 310 396 65 366 275 255 178 143 290 26 126 79 421 48 131 261 188 416 138 282 56 357 41 422 328 29 264 90 99 17 177 154 280 14 338 114 246 182 376 287 135 140 296 139 419 121 312 194 123 294 167 331 320 168 393 112 348 130 218 141 31 332 235 106 256 367 185 423 219 333 58 316 101 337 151 63 3 233 109 273 228 250 160 344 389 16 336 88 4 270 217 368 193 355 38 222 295 420 251 170 61 12 9 418 86 410 232 277 10 236 342 111 176 19 83 356 142 144 304 398 345 198 149 125 303 372 156 55 241 415 220 24 352 252 242 7 318 158 32 152 25 51 21 30 391 408 353 281 253 117 249 369 94 132 234 181 397 184 73 301 53 173 120 349 89 190 260 157 195 150 145 129 77 62 6 46 59 28 279 93 119 288 45 113 118 81 161 247 39 165 147 171 302 379 11 347 60 381 319 384 66 110 133 5 115 223 33 354 362 70 137 159 20 395 22 284 97 192 326 285 49 124 134 361 214 272 206 248 388 44 200 413 321 175 104 374 267 309 187 351 406 380 364 47 224 169 291 346 322 189 327 92 105 329 237 172 71 289 401 146 405 128 263 205 371 335 186 1 226 202 350 180 341 43 207 269 417 238 286 116 136 203 208 213 15 402 254 386 87 23 148 52 40 74 311 27 370 57 50 299 82 > 57 1 1.39 10 -0.84 11 0.91 13 0.28 14 0.28 15 -0.29 16 0.42 19 -0.04 2 -0.55 20 -0.12 21 -0.14 22 -0.04 23 0.14 24 0.71 25 -0.15 26 -0.15 27 0.14 28 0.13 29 -0.15 3 -0.55 30 -0.15 31 0.28 32 0.37 33 0.51 34 0.1 35 -0.14 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.7 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 -0.15 45 -0.15 5 -0.43 57 0.4 6 -0.57 61 0.15 62 0.15 66 0.15 67 0.15 7 -0.52 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.52 80 0.15 81 0.15 82 0.15 83 0.15 9 -0.6 > 12.4 > 14 1 10 cation 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 7 anion 1 8 acceptor 1 9 cation 1 9 donor 3 12 17 18 hydrophobe 6 1 2 3 12 13 14 rings 6 21 25 26 28 29 30 rings 6 34 36 37 40 41 42 rings 6 35 38 39 43 44 45 rings 6 9 15 16 19 20 22 rings > 45 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0001D18300000008 > 133.8024 > 71.129 > 11828532 37 17753621440503419603 12035758 1 17988917920984110122 12107698 1 18335419136173816539 12422481 6 18343858918930616548 13560911 43 18266743657135901667 13636023 20 18272090478585791531 13782708 43 18340769354995546291 13811026 1 18343581811608890398 14068700 675 18269560592930442857 14725015 67 18263640826885065355 15781502 593 18411409609868122089 18608769 82 18408610267013564217 19319366 153 17460884982411795835 20764821 26 18186802453004545489 249057 25 17313394455914066302 46194498 28 18128829697222988431 508706 21 18261967340006898075 > 873.9 18.32 4.94 2.4 8.47 1.98 -0.84 -2.38 3.9 -9.54 -0.75 2.63 -0.8 2.44 > 1865.982 > 487.3 > 2 5 10 $$$$