22501052 -OEChem-04192418113D 54 56 0 1 0 0 0 0 0999 V2000 1.2583 1.2265 -1.8008 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5923 -0.0987 -0.6676 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7361 -0.4551 -0.1698 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4711 0.4540 -1.1585 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9700 -1.3162 0.6305 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3880 -0.8750 -0.7818 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9051 0.3570 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0895 -1.9034 0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3188 -0.4767 -1.9337 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5527 0.6968 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8399 1.1540 0.6247 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1907 -2.4277 1.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1350 1.8338 0.6872 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4223 2.2910 1.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0699 2.6309 1.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3970 -0.0397 -0.6451 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.4326 -0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2829 -1.0971 0.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9828 0.3722 -0.9915 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9102 -0.3878 -0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8214 0.4498 -0.9653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8159 -1.2926 0.7086 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2157 0.4722 -0.9373 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2102 -1.2702 0.7365 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4011 -0.3650 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4559 -1.7692 0.9796 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9561 0.6046 0.9546 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7117 1.6640 0.6446 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5758 -1.4206 -1.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4197 -2.7561 -0.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9948 -1.4764 0.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5931 -1.3550 -2.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8287 0.2385 -2.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2481 -0.0194 -1.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8985 0.9106 0.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8789 -1.6329 1.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7269 -3.1790 1.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2977 -2.9046 0.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0874 2.1187 0.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8633 -0.9769 -1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1499 2.9114 1.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7448 3.5150 1.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3754 1.1508 -1.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3005 -1.9912 1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7510 1.1646 -1.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7393 -1.9443 1.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7852 -0.1416 -1.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7838 -1.3669 0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0173 -2.3355 0.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0765 -1.0724 1.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0872 -2.5040 1.7052 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7361 0.4140 2.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9674 1.8965 -0.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0861 2.3188 1.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 2 40 1 0 0 0 0 3 5 1 0 0 0 0 3 17 1 0 0 0 0 3 19 1 0 0 0 0 4 16 2 0 0 0 0 5 18 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 29 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 13 2 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 14 15 2 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 26 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 21 23 1 0 0 0 0 21 43 1 0 0 0 0 22 24 2 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 27 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 28 2 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 M END > 22501052 > 0.8 > 1 32 40 58 43 35 48 54 21 38 53 27 20 49 36 56 30 5 52 51 29 46 17 37 4 22 59 12 55 23 45 33 50 26 47 39 57 28 7 9 31 15 16 19 25 6 44 34 42 3 24 8 41 14 18 13 10 2 11 > 37 1 -0.57 10 0.1 11 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.45 17 0.12 18 0.39 19 0.63 2 -0.46 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.28 26 0.06 27 -0.29 28 -0.3 3 -0.11 35 0.15 39 0.15 4 -0.49 40 0.4 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.51 52 0.15 53 0.15 54 0.15 6 0.14 7 -0.14 > 7.2 > 10 1 1 acceptor 1 12 hydrophobe 1 2 donor 1 28 hydrophobe 1 4 acceptor 1 5 acceptor 1 9 hydrophobe 5 3 5 16 18 19 rings 6 17 20 21 22 23 24 rings 6 7 10 11 13 14 15 rings > 28 > 0 > 1 > 1 > 0 > 0 > 1 > 4 > 015756BC00000001 > 107.0837 > 50.748 > 10 15 17775566442076933852 11007060 377 17822010916987955513 11315181 36 18411696595930977239 11524674 6 14707212127580294760 11991303 11 15482376634657555924 12082328 90 17917709085039282526 12091667 2 17989486321008332863 12104220 1 18334573538359020621 12166972 35 18041564736508209141 12236239 1 18410856533928060222 12596602 18 18342739581396166378 13631057 29 18335983160286254491 14251764 18 18408040724005645028 14849402 71 18340206392753951904 14856354 85 17917427674772223727 14933364 13 17775283855247103464 15021287 119 16371010727807197623 15183329 4 18040155110935081350 1577012 14 18338797819051387162 16989713 51 16127793284587782221 17093844 174 17458058253759256773 17686467 74 18201146771494131913 17780758 139 18408608055052496603 17844677 252 17704069607865113633 17980427 23 18410303493081701021 18603816 31 13840270333451904905 18927931 339 18202567289779237015 21033648 29 16630230421156541715 21130935 74 18409167676201302002 21150785 3 17060055973895691674 21236236 1 18333455352582908155 21267235 1 17386289784483296846 21792961 116 15913334568471936182 22224240 67 18186515519477914138 23522609 53 17897194392804522212 23559900 14 18261389022834538557 23569943 247 17826227390116892938 24771293 8 18334297570105597980 25147074 1 17895773896505170238 3418910 222 18130798900963717088 3663271 9 18411417276711448826 4015057 19 16733278953336328765 4073 2 18341619178768536891 5104073 3 17968094292051636144 5758199 1 18335422353246648610 59755656 215 12175626179251167852 9953998 17 18411705370428162201 > 550.43 22.88 2.19 1.39 29.83 0.52 -0.29 3.67 3.39 -3.51 1.16 -1.08 0.11 -0.98 > 1172.586 > 305.5 > 2 5 10 $$$$