2928562 -OEChem-04202409083D 49 52 0 1 0 0 0 0 0999 V2000 -2.0708 1.7913 -0.0927 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3640 -3.1250 1.2445 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0700 0.9829 -0.3715 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 1.9008 -1.7678 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2338 0.2615 0.8802 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5817 -0.3417 0.8994 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1022 -0.4117 0.4362 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8694 0.3800 1.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5494 -1.1575 0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0543 1.1031 1.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0174 -0.8248 1.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6744 -1.6846 0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2631 -1.3368 -1.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8870 1.1160 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4520 1.7941 2.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9038 -2.0544 0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7620 3.0786 1.6152 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5585 -2.4295 -0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1473 -2.0816 -2.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0852 2.1906 -0.6335 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5136 3.0259 0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2950 -2.6279 -1.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2440 -2.3076 -0.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8856 3.4580 -0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8868 -3.6592 -0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3557 -4.1117 0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0190 4.0292 -1.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7717 3.0420 -2.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5945 -0.7889 1.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0045 -0.0248 -0.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1986 -1.4648 0.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5940 1.4378 1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7895 0.0486 2.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6790 -1.0065 2.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0718 -0.5311 1.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8874 -1.5336 1.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3965 -0.9146 -1.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5224 1.4553 3.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1209 3.9359 2.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4523 -2.8543 0.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9453 -2.2325 -3.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5960 3.7425 -0.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9840 -3.2066 -2.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6931 -1.6273 -1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2959 3.9325 0.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0018 -4.2319 -1.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 -5.0585 0.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6224 5.0341 -1.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1793 2.9940 -3.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 21 1 0 0 0 0 2 16 1 0 0 0 0 2 26 1 0 0 0 0 3 14 2 0 0 0 0 4 20 1 0 0 0 0 4 28 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 18 1 0 0 0 0 12 36 1 0 0 0 0 13 19 2 0 0 0 0 13 37 1 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 16 23 2 0 0 0 0 17 21 2 0 0 0 0 17 39 1 0 0 0 0 18 22 2 0 0 0 0 18 40 1 0 0 0 0 19 22 1 0 0 0 0 19 41 1 0 0 0 0 20 24 2 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 24 27 1 0 0 0 0 24 45 1 0 0 0 0 25 26 2 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 27 28 2 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 M END > 2928562 > 1.2 > 3 67 434 371 452 602 165 96 388 636 166 601 116 15 640 206 648 63 70 114 539 90 556 59 418 16 497 92 538 193 75 355 495 409 465 403 93 308 30 572 167 328 118 431 32 441 541 31 40 138 246 94 585 54 34 522 390 560 60 2 550 271 111 454 35 173 160 25 296 106 369 6 341 51 105 95 536 625 8 442 358 110 45 221 673 656 109 456 134 112 515 155 131 471 367 157 153 49 571 201 338 463 312 169 529 218 1 276 200 326 20 464 274 150 281 373 649 141 24 222 66 156 336 42 188 130 303 569 79 306 451 46 179 189 21 644 29 88 180 152 253 19 10 194 619 4 163 494 89 351 127 283 99 646 12 490 232 492 158 14 17 5 52 108 633 97 399 37 9 203 298 136 329 225 53 290 300 > 41 1 -0.28 10 -0.04 11 0.48 12 -0.15 13 -0.15 14 0.71 15 -0.15 16 -0.04 17 -0.15 18 -0.15 19 -0.15 2 -0.28 20 0.05 21 -0.01 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.01 27 -0.15 28 -0.01 3 -0.57 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.28 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.66 6 0.32 8 0.3 9 -0.14 > 9 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 5 1 10 15 17 21 rings 5 2 16 23 25 26 rings 5 4 20 24 27 28 rings 6 9 12 13 18 19 22 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 002CAFB200000003 > 52.4226 > 40.6 > 10090160 65 18121211253799378979 11014199 57 18410293566784681426 11421498 54 18198907109278987571 12156800 1 16317289371300087900 12422481 6 17984726449778903467 12553582 1 18057031617994506547 133893 2 17603876640669597956 13911987 19 17686628243755282725 14068700 675 18198611323645306996 14114206 34 17241899670417151666 14251757 17 17170085231931831559 17138139 8 16832887228663291079 17818456 19 18059017160116349811 18603816 31 15979165434430318694 19319366 153 17907568478143704727 20775438 99 17687130488751570197 20775530 9 18339917126041531610 23598288 3 18060420192729885703 238 59 18117001194044306066 3060560 45 18117834628495856382 340366 18 18124042230158573761 352729 6 17903368344057351186 463206 1 17982158217490633607 5283178 26 17622168966359641196 7097593 13 18338530646184150169 7164475 11 18413383237777156915 > 547.77 7.57 5.98 1.87 3.3 0.36 0.3 -5.56 0.56 -2.12 1.39 0.69 0.62 -3.06 > 1198.487 > 299 > 2 5 10 $$$$