18593117 -OEChem-05052415303D 47 50 0 0 0 0 0 0 0999 V2000 -3.0386 -0.0617 2.3486 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7708 0.6441 0.2809 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2848 -2.1079 1.6094 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8181 -0.9005 -0.8771 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4509 1.7862 -0.7625 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3640 -0.2013 0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7465 1.2008 -0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7140 -2.8589 0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4761 -2.2400 -0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7978 2.1410 -0.6144 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6077 -0.7782 1.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0828 1.5749 -0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3805 -4.1983 0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8920 -2.9863 -1.6764 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1855 3.4553 -0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4704 2.8893 -0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7991 -4.9316 -0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5543 -4.3263 -1.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5218 3.8295 -0.7338 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7285 1.5870 0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2941 1.9202 0.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4851 1.7514 1.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3307 1.1062 -0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4456 0.9546 0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8436 1.4353 1.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6892 0.7900 -0.8776 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1937 -0.3918 -0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4036 -1.0829 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4385 -2.5539 2.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8351 0.8523 0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5658 -4.6757 1.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6974 -2.5284 -2.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4546 4.1958 -1.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5111 3.1802 -0.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5357 -5.9738 -0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1012 -4.8978 -2.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8238 4.8527 -0.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1235 2.2932 1.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0294 2.1246 2.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7661 0.9731 -1.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4278 1.5648 2.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1246 0.4447 -1.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4159 -1.1532 -0.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4549 0.0473 -1.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2157 -0.3665 0.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1615 -1.5155 0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7621 -1.8783 -0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 24 1 0 0 0 0 2 27 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 29 1 0 0 0 0 4 6 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 21 2 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 10 1 0 0 0 0 7 12 2 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 9 14 2 0 0 0 0 10 15 2 0 0 0 0 12 16 1 0 0 0 0 12 30 1 0 0 0 0 13 17 1 0 0 0 0 13 31 1 0 0 0 0 14 18 1 0 0 0 0 14 32 1 0 0 0 0 15 19 1 0 0 0 0 15 33 1 0 0 0 0 16 19 2 0 0 0 0 16 34 1 0 0 0 0 17 18 2 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 38 1 0 0 0 0 22 25 1 0 0 0 0 22 39 1 0 0 0 0 23 26 2 0 0 0 0 23 40 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 27 28 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > 18593117 > 0.8 > 1 5 21 16 23 2 25 4 20 24 10 11 18 14 6 22 17 9 3 15 12 19 8 7 13 > 41 1 -0.57 10 0.18 11 0.63 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.09 21 0.3 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 -0.15 27 0.28 29 0.37 3 -0.55 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.06 39 0.15 4 -0.63 40 0.15 41 0.15 42 0.15 5 -0.63 6 0.36 7 0.09 8 0.12 9 0.18 > 5 > 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 6 20 22 23 24 25 26 rings 6 3 4 6 8 9 11 rings 6 7 10 12 15 16 19 rings 6 8 9 13 14 17 18 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 011BB55D00000001 > 90.3151 > 45.705 > 10050765 1 17690274916779669189 10462674 125 15690652947872979014 10483366 6 18269256011451907239 107951 10 17895480215405315275 10940486 97 18334019423644373412 11014199 57 17905045112058728890 11524674 6 18271519797891034908 11552529 35 17699857524768890000 11720765 8 16835976822979357855 12156800 1 16195593508966925879 12553582 1 17544480116177466247 12643181 29 18410853219300198754 13004483 165 17978219792935972633 13540713 4 17538570907980646757 14659021 117 18047176734208433592 14844126 61 18263917894602805632 14856354 85 16950573155679438184 14866123 147 18411980299605934991 15042514 8 18263928902983604521 15230672 131 18263363582799800670 15439362 3 17615123287502466205 15927050 60 18197491827935519301 16719943 64 18338796706923980174 20028762 73 18341334505084961733 20771845 38 18340774736589984323 21033648 29 18271794701579248256 21133410 230 17829370996691758947 21133410 52 15966795404995324412 21133665 82 18196935475289488222 23598288 3 17969233393870567493 23728640 28 18335977657878851057 238918 7 18340218414176716703 3027735 51 18271795857193826639 3298306 158 18195526978469599503 3383291 50 18410284839738066707 3411729 13 17903915557578381185 3418910 222 16609136011480008202 4015057 19 17489006250085283352 4017518 198 18340483353471692950 4073 2 18410848894336872744 44062 13 18411138065414604850 484985 159 18262506104546139230 5085150 59 18196640818683651586 508706 21 18341619243541024750 513202 73 18261966244146860858 5265222 85 18410017602805003684 5385378 56 18052825741543094833 56633871 153 17980771750275982971 613672 6 17546421836780727866 68570916 9 18189044439673119120 9981440 41 18335989649495950745 > 549.55 11.04 6.18 1.49 25.33 7.33 -0.46 -5.69 -0.26 -6.86 1.51 -0.51 0.54 1.65 > 1208.63 > 293.6 > 2 5 10 $$$$