4430463 -OEChem-04192418223D 45 48 0 0 0 0 0 0 0999 V2000 0.8587 2.7336 -0.8817 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7303 0.9141 -2.2971 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3064 -0.7748 2.8466 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0485 -0.5420 3.1533 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9977 -0.4385 0.2233 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6570 1.1976 1.5755 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2884 0.9474 1.5031 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4118 0.1789 0.8570 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6564 0.4570 -0.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4103 -1.6297 -0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0583 1.4690 0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0246 0.0480 1.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9268 0.4684 -1.9485 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0857 -1.6263 -0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1621 -2.7954 -0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7736 2.5651 -0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5001 -2.8147 -1.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6395 1.5669 -2.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0564 2.5975 -1.5947 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5763 -3.9839 -0.6645 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2453 -3.9936 -1.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1006 0.4595 3.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9231 -2.8256 -1.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2098 0.2255 2.6881 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3523 0.9580 0.5694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2347 1.7495 -0.5545 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2915 1.7406 -1.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4084 0.9518 -1.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4195 0.1961 -0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6048 -0.3292 -2.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4868 -0.7073 -0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2000 -2.8010 0.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1016 3.3711 0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8727 1.6187 -3.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6085 3.4385 -2.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1567 -4.9019 -0.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1994 -4.9267 -1.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0695 0.3236 4.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4623 1.4821 3.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5868 -2.9206 -0.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1217 -3.6571 -2.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1717 -1.9028 -2.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4978 1.5403 1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2469 2.3472 -2.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2613 -0.4409 0.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 28 1 0 0 0 0 3 12 1 0 0 0 0 3 22 1 0 0 0 0 4 24 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 7 43 1 0 0 0 0 8 25 1 0 0 0 0 8 29 2 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 2 0 0 0 0 13 18 1 0 0 0 0 13 30 1 0 0 0 0 14 17 2 0 0 0 0 14 31 1 0 0 0 0 15 20 1 0 0 0 0 15 32 1 0 0 0 0 16 19 1 0 0 0 0 16 33 1 0 0 0 0 17 21 1 0 0 0 0 17 23 1 0 0 0 0 18 19 2 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 21 2 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 24 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 44 1 0 0 0 0 28 29 1 0 0 0 0 29 45 1 0 0 0 0 M END > 4430463 > 1 > 1 242 144 260 173 313 57 161 322 499 259 10 429 169 142 64 316 126 203 249 3 498 31 416 380 272 378 117 236 237 111 35 311 171 394 21 282 273 207 531 473 330 246 13 9 86 399 18 362 196 238 66 32 4 65 147 418 477 197 335 176 194 497 462 119 293 469 239 365 6 15 396 17 195 146 48 527 409 49 519 460 351 327 267 50 20 274 295 12 483 324 457 383 80 425 38 110 510 24 2 72 287 25 375 434 52 522 436 75 248 526 465 140 371 445 300 348 5 7 349 280 122 54 342 26 323 318 34 314 200 332 130 240 286 181 61 19 427 47 143 118 215 59 92 501 98 312 251 486 506 124 121 51 292 23 193 74 84 154 276 56 214 190 321 343 36 504 22 254 27 218 361 388 28 136 167 46 385 435 > 40 1 -0.18 10 -0.02 11 0.23 12 0.24 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.14 18 -0.15 19 -0.15 2 -0.18 20 -0.15 21 -0.15 22 0.29 23 0.14 24 0.57 25 0.43 26 0.18 27 -0.15 28 0.18 29 0.16 3 -0.29 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 43 0.37 44 0.15 45 0.15 5 0.33 6 -0.57 7 -0.55 8 -0.62 9 -0.15 > 6 > 8 1 4 acceptor 1 7 donor 1 8 acceptor 3 5 6 12 cation 5 5 6 9 11 12 rings 6 10 14 15 17 20 21 rings 6 8 25 26 27 28 29 rings 6 9 11 13 16 18 19 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 00439A7F00000001 > 88.0326 > 40.709 > 10165383 225 18199494154220316841 105312 117 18410577284039892924 11578080 2 18124335830614159321 11582403 64 17459170907855284855 11828532 37 15818106080074065239 12107698 1 17823422762943214397 12788726 201 17899113169644333171 133893 2 17981607057416930211 14251751 93 18262242239034932022 14279260 333 17313385583755947914 14713325 29 18263942079400268078 15163728 17 18263078808586262229 15664445 248 16895936537177654675 17899979 19 17904757783511800506 17921350 177 17605818245213044020 19930381 70 18193845838608524893 21330990 113 18057894739276026451 21860390 5 16812040037608067621 22907989 373 18194676197193656639 23419403 2 17467965857930603075 25265897 201 18055328478488035488 35225 105 17985815158535236214 508706 21 18340501057158101726 550186 7 17388008410665983180 57527358 35 16155641620817853607 57527573 199 15082364077685763060 70251023 43 17829615311178179955 > 578.6 8.01 4.14 3.13 7.84 3.94 -2.84 -6.42 5.09 -2.51 2.92 0.08 -0.21 0.36 > 1239.276 > 324.3 > 2 5 10 $$$$