6876069 -OEChem-04162401393D 54 56 0 1 0 0 0 0 0999 V2000 -3.6574 2.5333 -1.1847 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9961 -0.2828 2.5035 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6903 -3.4498 -0.3378 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0120 1.3074 1.2340 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6474 0.4139 0.3826 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3077 -0.8721 0.4755 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5455 1.7735 -1.6731 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6032 2.6777 0.2398 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5720 0.3599 -1.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6933 1.3011 0.8956 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6384 1.7365 -3.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7645 3.5653 0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9071 -0.3543 1.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9501 -1.3291 0.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4154 -2.5611 0.4783 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7195 0.4274 0.7499 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1398 0.7357 0.4402 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6219 -3.6179 -0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8216 2.3250 -0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4886 2.0358 0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7756 1.3075 -0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0634 -0.2884 0.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3965 0.0008 0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0418 -4.8814 -0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2038 3.7313 -0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2088 1.5930 -0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0995 -5.5508 -0.8749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1271 -4.6374 -0.8334 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6180 2.2861 -1.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6606 3.1710 0.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4709 -0.1762 -1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7018 -0.2073 -1.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6334 1.3891 1.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6480 0.8191 0.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5787 1.2776 -3.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6282 2.7533 -3.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8049 1.1775 -3.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7233 3.1290 0.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7730 3.7198 1.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6961 4.5418 0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9505 -1.5250 0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4539 -2.7938 0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7432 2.8262 0.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8186 -1.3101 0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1287 -0.8020 0.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0375 -5.2863 -0.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3408 4.4054 -0.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9368 4.1093 0.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6206 3.7923 -1.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3132 1.9954 -1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6232 2.3062 0.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8232 0.6874 -0.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1651 -6.5713 -1.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1718 -4.6740 -1.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 13 2 0 0 0 0 3 18 1 0 0 0 0 3 28 1 0 0 0 0 4 16 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 6 41 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 18 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 17 20 2 0 0 0 0 17 22 1 0 0 0 0 18 24 2 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 25 1 0 0 0 0 20 43 1 0 0 0 0 21 23 1 0 0 0 0 21 26 1 0 0 0 0 22 23 2 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 27 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 28 2 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 M END > 6876069 > 0.8 > 2 58 89 79 101 18 104 97 29 75 106 103 68 85 102 80 34 57 50 83 95 70 49 30 65 112 110 71 73 82 32 109 107 90 64 40 96 42 81 91 37 10 108 76 86 105 36 23 41 22 74 78 66 93 15 39 94 31 72 5 92 14 98 16 8 43 51 27 19 38 46 100 47 52 33 113 44 45 48 61 84 111 53 21 99 87 55 63 54 11 35 56 20 62 67 28 24 60 77 6 69 12 59 25 26 88 9 17 1 4 13 7 3 > 34 1 -0.56 10 0.3 13 0.62 14 0.12 15 -0.11 16 0.54 17 0.09 18 0.09 19 -0.14 2 -0.57 20 -0.15 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 0.14 26 0.14 27 -0.15 28 -0.01 3 -0.28 4 -0.57 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.66 53 0.15 54 0.15 6 -0.54 7 0.28 8 0.28 9 0.3 > 7.2 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 5 3 18 24 27 28 rings 6 1 5 7 8 9 10 rings 6 17 19 20 21 22 23 rings > 28 > 2 > 0 > 1 > 0 > 0 > 1 > 2 > 0068EBA500000002 > 74.9887 > 40.601 > 105312 117 18410859871629417300 11045515 52 17325477199718849631 11315621 246 17622186967379949692 11552529 35 18121498226740819916 12160290 23 17973135586549487707 12173636 292 18340766030886148033 12788726 201 17974834374600597362 13004483 165 17832980924966615355 13642711 20 18196663886546843182 13690498 29 17905911497704875782 138480 1 17619355303330394170 14508225 48 17477197705466098471 15230672 131 18336839620010207790 15439362 3 18051413963784787081 15775530 1 17972629643940294059 167882 2 18195812868652098050 16988056 13 17543064580840850221 1813 80 17038652037997959706 18785283 64 18120940499456730171 19319366 153 18129946659335251673 19958102 18 18340486780802730430 20600515 1 17550969412646872463 20775438 99 16977262941402567797 21033648 29 18342735239163923912 21120745 212 17545338821858312653 21641784 216 17399809683899942636 22907989 373 18122331651900763878 23419403 2 17614037030417345163 23566358 27 18124871254016438309 24771750 20 18193577578697921758 25019877 29 18269853046007040503 26353 1 17108731589290134999 32027 91 18200606817945490070 38695281 34 18411137996378760114 4017518 198 18058720292452734054 46194498 28 17758092832186075757 497634 4 17697058181229069032 5081480 168 17476356106766612693 532947 4 18125732192558448042 6608658 132 17251754950025843924 6700243 42 17333978555485658164 9925002 15 17400665090871324947 > 542.79 9.34 7 1.65 11.6 11.53 0.84 -13.05 0.81 -3.5 2.36 -2.06 -0.87 0.17 > 1160.972 > 300.8 > 2 5 10 $$$$