24867490 -OEChem-05062401263D 87 92 0 1 0 0 0 0 0999 V2000 -3.6534 2.9562 -1.2554 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5281 2.1379 0.4980 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1370 -1.3958 0.9821 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2731 -0.0305 2.2313 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1221 1.1330 3.3059 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6558 -0.3443 -0.2107 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2760 -2.1890 1.0296 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3147 -3.3952 -0.6216 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1477 -1.7588 -1.3959 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6447 0.6079 -2.0430 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7524 0.8546 0.4976 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6192 -1.8707 1.3365 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0962 1.6904 -0.8580 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0893 0.9932 0.1484 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6893 1.9654 -0.2524 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0359 0.6925 0.3644 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4061 0.9885 0.9811 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6103 -0.2584 -0.6349 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3130 1.6742 -0.1123 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9965 -0.0233 1.3532 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3905 0.5974 1.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0928 0.7942 -2.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7530 2.6419 -1.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4620 0.1323 -2.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6328 2.9172 -0.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1014 -0.3353 1.4669 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2627 1.9290 0.5402 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0141 -0.7535 -0.3078 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7148 0.6918 -1.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2755 1.9295 2.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4982 -1.2794 0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3585 -0.6009 -0.7398 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4705 -1.9197 -1.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1472 -1.3101 1.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4706 -2.5884 -0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6551 -0.4258 -1.2211 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7991 0.5324 -0.8943 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5998 0.0365 0.3110 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8304 -2.2864 -0.2542 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0387 -1.4154 0.1167 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2398 -3.7153 -0.6003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8460 2.7063 0.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8711 -0.0043 -0.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9252 -1.0982 -0.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6037 -0.0778 2.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0342 -0.0618 2.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2731 1.5069 2.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 0.0174 -2.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9476 1.3536 -3.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1750 3.6008 -1.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6657 2.0293 -2.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2409 0.8386 -2.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4902 -0.7296 -2.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2654 3.3504 -1.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5637 3.7027 0.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4455 -0.9013 2.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8878 2.1848 -0.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8840 2.8689 0.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9092 1.4957 1.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7556 0.0441 -0.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4152 1.2015 -1.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8413 0.4202 -1.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4470 2.7353 2.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2301 2.3909 2.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5961 -1.6876 -0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0597 -2.1256 0.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4405 -1.3095 -1.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2052 3.2573 -2.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0715 2.5586 -0.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6958 -1.8302 1.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6659 -2.6289 -1.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9474 -1.5823 -2.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2822 -1.9034 1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3512 -0.5463 1.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6501 -0.8711 2.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2049 1.7160 4.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2432 -0.1302 -2.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4268 1.5434 -0.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9979 0.1219 1.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1278 -2.3420 0.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8143 -1.4700 -0.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1207 0.9860 -2.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9154 -3.7299 -1.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3607 -4.3062 -0.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7351 -4.2069 0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4455 1.7704 0.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9302 -1.8547 2.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 68 1 0 0 0 0 2 19 1 0 0 0 0 2 69 1 0 0 0 0 3 20 1 0 0 0 0 3 70 1 0 0 0 0 4 26 1 0 0 0 0 4 75 1 0 0 0 0 5 30 1 0 0 0 0 5 76 1 0 0 0 0 6 32 1 0 0 0 0 6 36 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 35 2 0 0 0 0 9 36 1 0 0 0 0 9 39 1 0 0 0 0 10 37 1 0 0 0 0 10 82 1 0 0 0 0 11 38 1 0 0 0 0 11 86 1 0 0 0 0 12 40 1 0 0 0 0 12 87 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 22 1 0 0 0 0 14 18 1 0 0 0 0 14 21 1 0 0 0 0 14 27 1 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 26 1 0 0 0 0 17 30 1 0 0 0 0 18 24 1 0 0 0 0 18 28 1 0 0 0 0 18 44 1 0 0 0 0 19 25 1 0 0 0 0 19 29 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 24 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 25 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 31 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 33 1 0 0 0 0 28 34 1 0 0 0 0 28 60 1 0 0 0 0 29 32 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 31 32 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 32 67 1 0 0 0 0 33 35 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 36 37 1 0 0 0 0 36 77 1 0 0 0 0 37 38 1 0 0 0 0 37 78 1 0 0 0 0 38 40 1 0 0 0 0 38 79 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 80 1 0 0 0 0 40 81 1 0 0 0 0 41 83 1 0 0 0 0 41 84 1 0 0 0 0 41 85 1 0 0 0 0 M END > 24867490 > 1 > 1 13 16 23 18 7 14 15 26 24 25 3 4 8 21 22 10 6 20 19 9 11 17 12 2 5 > 34 1 -0.68 10 -0.68 11 -0.68 12 -0.68 13 0.28 19 0.28 2 -0.68 20 0.28 26 0.28 3 -0.68 30 0.28 32 0.28 33 0.06 34 0.28 35 0.66 36 0.56 37 0.28 38 0.28 39 0.28 4 -0.68 40 0.28 5 -0.68 6 -0.56 68 0.4 69 0.4 7 -0.43 70 0.4 75 0.4 76 0.4 8 -0.57 82 0.4 86 0.4 87 0.4 9 -0.56 > 8.2 > 25 1 1 acceptor 1 1 donor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 12 acceptor 1 12 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 8 acceptor 1 9 acceptor 5 13 14 18 22 24 rings 5 7 28 33 34 35 rings 6 13 14 15 16 20 21 rings 6 15 16 17 19 23 25 rings 6 17 19 26 29 31 32 rings 6 9 36 37 38 39 40 rings > 41 > 16 > 0 > 0 > 0 > 0 > 1 > 2 > 017B72A200000001 > 165.3085 > 127.216 > 10 15 12607412091622295407 117089 54 18262808492425781395 11991303 11 14201698467034323064 12013929 27 18262522481552176246 12166972 35 18343024419037169257 12422481 6 13254791339553868424 1361 4 18410577253959979366 13673619 4 18201438116859440009 13690498 29 18333444340481706565 13782708 43 18412544301403778899 13811026 1 18411695465568848407 14068700 675 18272093811522292881 14856354 85 16056587777126869148 14931854 50 16805316708898755819 15064981 113 14418131781896391042 15082195 135 17532104950247372644 15183329 4 16370729206192169666 15320295 40 17168133530384360196 15324884 4 16519367973999485353 15357212 105 11599133579718499850 17980427 23 12463562981065544137 18603816 31 17917425493530750111 19377110 9 16988555738043405462 19958102 18 16877666734201153162 2026 5 18334574599269508914 20775438 99 17758947509240565867 21130935 74 18271527494752361130 21521239 73 17749108898499943090 21987483 16 18337102454422464114 22149856 69 17703240524637485362 23522609 53 18122098405028333292 23559900 14 18409725184177853861 23569917 315 18270968943352698118 23569943 247 18193557761877391994 24771750 20 17973454479672619924 2747138 104 16988849363097422938 2838139 119 13840264766841583318 3383291 50 18408885152640888147 3552219 110 16272216310397375208 392239 28 16343692227611963870 4015057 19 18040446486065084916 4058900 60 12829483719064674417 4112364 45 13182733797103177195 4144715 1 10374711915976894830 4173938 188 18343013407817227978 439807 62 18412265043289810191 44880568 143 17530683169816655556 484989 97 17314521524895915635 5718773 13 18409167718696897863 57527295 17 17531235124859617361 58083652 198 16558451050742076945 6009941 240 17916588627225762697 6328613 192 11167643405276423454 6608658 132 14924213912071708535 9962374 69 17274528954204335439 999808 66 18201720656919644159 > 773.33 21.47 3.29 1.99 8.12 1.21 -0.65 20.53 3.39 -1.86 0.58 -0.24 -0.61 0.27 > 1660.615 > 421.2 > 2 5 10 $$$$