50904125 -OEChem-03282419013D 57 61 0 0 0 0 0 0 0999 V2000 -2.4075 3.4529 0.3834 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4219 2.7737 0.7196 S 0 0 0 0 0 0 0 0 0 0 0 0 6.7519 0.9978 0.6953 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0961 3.8913 1.7264 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0153 4.3518 -0.5735 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3033 -1.4102 -1.5950 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2266 -3.1359 -1.6509 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0299 -2.8318 0.6006 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3413 2.0178 0.4675 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2696 -2.7028 0.3410 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5097 -0.6524 0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8182 -0.1317 1.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9573 0.4883 -0.5935 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7537 0.9238 1.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8545 1.5150 -0.8387 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6280 -1.6081 -0.4271 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9269 2.8142 -0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4432 -3.7798 -0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6185 2.3319 -1.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9832 -3.5231 0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4235 2.1093 -0.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 1.9236 -1.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 -3.4632 -0.9993 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8039 1.8223 -0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5145 -3.3459 1.3976 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2291 -3.2259 -0.7295 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6878 -3.0524 0.5562 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8398 -3.1066 1.6431 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8245 2.4447 -0.9087 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1171 0.9217 0.8283 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3646 -2.8856 -0.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1581 2.1663 -0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4508 0.6433 1.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4712 1.2655 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4013 -1.2212 0.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3715 -0.9300 2.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5866 0.3290 2.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8039 0.9986 -0.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3298 0.1080 -1.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9111 0.4584 0.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3932 1.3236 2.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2837 2.3384 -1.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0477 1.0706 -1.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6357 -2.7983 1.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6516 -3.9204 -1.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7441 -4.6975 0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3249 2.2851 -2.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1927 1.5159 -2.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4467 -3.5967 -2.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2017 -3.3968 2.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2054 -2.9696 2.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5999 3.1515 -1.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3395 0.4148 1.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8156 -1.9298 -1.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1004 -3.6831 -0.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9531 2.6509 -1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6948 -0.0609 1.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 2 21 1 0 0 0 0 3 34 1 0 0 0 0 6 16 2 0 0 0 0 7 26 1 0 0 0 0 7 31 1 0 0 0 0 8 27 1 0 0 0 0 8 31 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 10 44 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 22 1 0 0 0 0 19 47 1 0 0 0 0 20 23 2 0 0 0 0 20 25 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 48 1 0 0 0 0 23 26 1 0 0 0 0 23 49 1 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 25 28 2 0 0 0 0 25 50 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 51 1 0 0 0 0 29 32 1 0 0 0 0 29 52 1 0 0 0 0 30 33 2 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 32 34 2 0 0 0 0 32 56 1 0 0 0 0 33 34 1 0 0 0 0 33 57 1 0 0 0 0 M END > 50904125 > 1.4 > 1 60 35 53 66 63 52 25 30 70 36 72 9 31 75 22 2 54 78 82 32 76 47 24 7 29 62 51 21 3 50 23 8 46 13 56 74 81 57 49 19 42 80 34 12 67 26 5 45 17 68 43 38 73 59 14 69 27 71 16 44 15 10 79 77 37 58 65 28 64 11 41 61 55 39 6 48 4 33 40 20 18 > 42 1 1.5 10 -0.73 11 0.06 14 0.36 15 0.36 16 0.57 17 -0.02 18 0.44 19 -0.15 2 -0.08 20 -0.14 21 -0.01 22 -0.15 23 -0.15 24 0.05 25 -0.15 26 0.08 27 0.08 28 -0.15 29 -0.15 3 -0.19 30 -0.15 31 0.56 32 -0.15 33 -0.15 34 0.19 4 -0.65 44 0.37 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 51 0.15 52 0.15 53 0.15 56 0.15 57 0.15 6 -0.57 7 -0.36 8 -0.36 9 -0.85 > 8.8 > 11 1 10 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 2 17 19 21 22 rings 5 7 8 26 27 31 rings 6 20 23 25 26 27 28 rings 6 24 29 30 32 33 34 rings 6 9 11 12 13 14 15 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0308BC3D00000001 > 68.9142 > 55.998 > 10864689 126 17617945734351412798 11513181 2 18202281368715407662 12156800 1 18118431616107362270 12422481 6 18267282319244495370 12788726 201 18121789584727221004 13122387 1 16535950309804723103 1361 2 17257931495075325265 14251757 5 18120382213769525764 14394314 77 18341897420304715625 144659 178 18264216979156952796 14647877 51 18268996397531593886 14725015 67 17833267897923626787 15297060 5 18202006568064724562 17627616 140 18334572421662469762 19311894 1 18194118753409978738 19930381 70 16536793635323525737 20580484 21 16825021838249634061 20764821 26 18192142694516785710 21133410 38 18129669595684754737 21796203 349 17114417760991542410 238918 7 18272374217537398062 3027735 51 18411132537538851065 338550 245 18335141994924505276 4112364 45 17482584922597470177 4403749 210 18336811066593246560 463206 1 18193278718220662555 5265222 85 18190187973645054173 5309563 4 16825303313161456100 6287921 2 18270121188708983738 9543594 6 18338520720767780686 > 660.82 10.32 6.93 1.52 8.22 2.72 -0.03 -4.12 -0.81 -1.56 0.15 -0.17 0.05 -0.26 > 1418.969 > 368.7 > 2 5 10 $$$$