44295810 -OEChem-04192419313D 73 76 0 1 0 0 0 0 0999 V2000 -9.5743 -0.2383 -1.0891 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3039 -0.7560 1.7103 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3589 -0.5187 -0.5172 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9544 0.0970 -0.5591 N 0 0 1 0 0 0 0 0 0 0 0 0 1.7596 0.3924 -0.2397 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4523 -1.7829 0.5070 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7876 -0.8317 -0.2533 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3006 0.1127 -1.4143 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7816 -0.6887 0.9285 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8046 -0.1106 -1.7371 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3095 -0.8295 0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5416 -0.0406 -0.9109 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1662 -0.4715 0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8557 -2.2938 -0.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5493 1.6085 -1.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3790 0.6860 0.0841 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1419 2.2164 0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2433 -0.5230 -0.6651 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3697 -0.0847 1.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3531 2.9032 -1.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0058 2.8995 1.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5238 -0.1879 -0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6011 -0.3055 0.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6502 0.2504 1.9844 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9639 -0.4915 0.0198 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.7273 0.1990 1.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8958 0.6452 0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3443 0.3322 0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7340 -2.1081 -0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7503 -0.9936 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3006 1.3552 0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1030 -1.2685 -0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6459 1.0685 -0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0462 -0.2412 -0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8633 -0.1285 -2.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8476 0.3059 1.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9852 -1.4350 1.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6563 -1.1165 -2.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5172 0.5928 -2.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7094 -0.6314 1.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1062 -1.8682 0.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3498 0.3584 -1.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2606 -1.1016 -0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8681 -2.6877 -0.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4802 -2.4190 -1.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2620 -2.9490 0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0703 1.9462 -0.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6166 1.8382 -1.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1509 2.2189 -1.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1972 0.2763 1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9034 2.3808 0.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1063 -0.8118 -1.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6020 -0.0373 2.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1112 0.7051 -1.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1856 3.9824 -1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3522 2.5438 -1.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3702 2.7652 -1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7308 3.9547 1.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 2.4213 2.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0703 2.8548 0.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8898 -0.5285 -1.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8112 0.5469 3.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7201 0.4616 1.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7908 0.8436 1.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6079 1.5631 -0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7812 -2.5176 0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5653 -2.3693 -1.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1393 -2.9945 0.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3831 0.0251 -0.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0014 2.3805 0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4153 -2.2901 -0.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3775 1.8716 -0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4568 -1.4733 -0.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 69 1 0 0 0 0 2 23 2 0 0 0 0 3 34 1 0 0 0 0 3 73 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 16 1 0 0 0 0 5 23 1 0 0 0 0 5 54 1 0 0 0 0 6 25 1 0 0 0 0 6 29 1 0 0 0 0 6 66 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 8 35 1 0 0 0 0 9 11 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 16 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 51 1 0 0 0 0 18 22 1 0 0 0 0 18 52 1 0 0 0 0 19 24 2 0 0 0 0 19 53 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 26 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 62 1 0 0 0 0 25 27 1 0 0 0 0 25 61 1 0 0 0 0 26 63 1 0 0 0 0 27 28 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 28 31 1 0 0 0 0 29 30 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 30 32 1 0 0 0 0 31 33 2 0 0 0 0 31 70 1 0 0 0 0 32 34 2 0 0 0 0 32 71 1 0 0 0 0 33 34 1 0 0 0 0 33 72 1 0 0 0 0 M END > 44295810 > 1 > 1 4 278 112 193 171 277 341 330 56 346 148 280 244 64 12 164 360 282 99 374 342 152 279 165 131 46 166 235 16 283 111 301 353 63 209 345 40 336 141 116 238 113 315 189 305 275 221 268 328 217 300 382 376 303 249 366 259 158 137 37 356 261 174 181 109 284 255 274 364 117 203 273 183 191 378 281 120 172 252 253 136 232 264 133 66 384 245 132 74 359 220 373 357 326 78 173 150 129 155 351 122 243 107 320 251 242 192 177 343 71 387 88 367 185 250 36 84 145 290 272 169 386 370 297 247 332 19 138 348 187 213 306 57 269 76 103 224 52 157 363 77 48 75 125 311 60 271 344 102 175 199 365 42 47 94 196 266 267 201 229 151 73 168 147 39 100 87 233 291 314 10 69 67 338 186 322 167 340 115 347 355 248 128 32 372 104 54 184 55 114 352 197 218 31 334 296 285 309 293 80 208 369 195 176 14 231 258 200 93 230 368 154 79 68 28 95 349 142 294 331 130 105 126 207 318 270 298 15 81 85 34 38 72 223 24 205 101 319 110 96 18 265 289 123 143 225 82 92 240 358 149 179 5 316 86 108 302 91 211 241 70 206 377 49 161 254 106 304 3 260 144 139 226 236 379 6 381 33 228 321 182 13 59 216 163 215 51 83 188 339 257 45 134 375 17 53 58 380 153 160 90 350 25 295 194 119 307 362 30 333 159 204 35 89 50 354 222 8 121 308 41 62 180 276 299 43 170 98 61 219 44 22 65 327 323 329 190 286 23 20 337 124 292 26 287 202 256 198 288 9 234 246 317 162 210 335 118 7 325 178 135 146 27 263 237 156 313 212 97 21 361 385 239 371 262 2 324 312 227 29 214 127 383 11 310 140 > 38 1 -0.53 10 0.27 11 0.27 12 0.27 13 -0.14 16 0.3 18 -0.15 19 -0.15 2 -0.57 22 0.08 23 0.57 24 -0.15 25 0.33 26 -0.15 27 0.14 28 -0.14 29 0.41 3 -0.53 30 -0.14 31 -0.15 32 -0.15 33 -0.15 34 0.08 4 -0.81 5 -0.73 52 0.15 53 0.15 54 0.37 6 -0.9 62 0.15 63 0.15 66 0.36 69 0.45 7 0.14 70 0.15 71 0.15 72 0.15 73 0.45 > 9 > 12 1 1 donor 1 2 acceptor 1 3 donor 1 4 cation 1 5 donor 1 6 cation 1 6 donor 3 17 20 21 hydrophobe 6 13 18 19 22 24 26 rings 6 28 30 31 32 33 34 rings 6 4 7 8 9 10 11 rings 6 6 25 27 28 29 30 rings > 34 > 3 > 1 > 0 > 0 > 0 > 1 > 16 > 02A3E68200000001 > 92.1552 > 60.919 > 10076449 9 18259988162683156861 10299344 5 17917711305743310382 10674148 151 16298106493232046273 11315181 36 15936410035957190941 11409948 35 14404640762050607628 12082328 90 16226321539011644807 12089408 11 17489590064804497362 12522641 24 17917145104927466776 12592606 108 18272646879404753975 13008946 267 17841986986409315680 13673619 4 17967531272804134309 14118638 360 17240756242548047795 14150023 79 10303824180699894972 14251764 18 17846499235935905291 14251764 46 17967251996491560231 15064986 266 17677049027633528141 15131766 46 15121225638371568136 15150948 74 18333450932534273426 15301273 46 16559039276788810412 15392192 104 16917348134427768814 15461852 350 15769772486157897789 15510794 2 17676203541931266362 15840311 113 16773792641321322160 15849732 13 18202563994832276719 15980000 95 18343868818140436888 16992787 43 18335985371951903008 18335252 98 18113900438436986882 18608769 82 17168147875432866755 19841028 212 17968091972321696250 20105231 36 17748830722179871091 20501277 279 18410852205688333168 21403212 168 11024108742192111532 21792961 116 18041274383327246820 232437 2 18343582949379630551 23559900 14 18115020935417441453 249057 3 16588027939282989918 3092352 35 17561081410291200974 335507 130 18186521012329545142 3552219 110 18341619205044983384 395649 100 7997678784825169569 4017518 198 17704354381419861439 4325135 7 12829489250850104483 439807 62 18412544306769579496 44389302 135 17560798789924980902 5028188 123 16916503774570661012 5219985 9 18413106156446956280 5381727 24 15195561326144712053 54039377 194 18334860537143500765 6081469 158 16415482644772329448 6394761 36 15051733084121699250 6691757 9 16487260997945060655 9663363 56 18333446543061275108 9962374 69 18337382851246072279 > 667.15 33.3 2.04 1.35 18.22 1.05 0.14 -7.31 1.1 1.66 -0.11 -2.58 0.22 -0.06 > 1412.862 > 371.7 > 2 5 10 $$$$