21215571 -OEChem-03292405143D 46 49 0 0 0 0 0 0 0999 V2000 8.8090 1.0741 0.0302 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.2069 1.7634 -0.5395 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0732 -1.5929 0.0609 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3279 -2.6816 0.5378 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0041 0.1494 0.0268 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8664 -0.4269 0.0146 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1685 -2.0900 0.1633 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2301 0.1253 0.7847 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1594 -0.5924 -0.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7804 0.1104 1.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8431 -0.0941 -1.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6473 0.3856 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9919 0.4022 -1.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9297 0.6078 1.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9012 0.8635 -0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6189 0.6412 -1.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5566 0.8469 1.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4537 1.1164 -0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5070 0.1831 -0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9306 0.6072 -0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0976 -1.2264 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 -0.0721 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5297 -1.7890 0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7531 0.8614 0.9364 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1432 -0.6641 -0.8961 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1053 1.2030 0.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4957 -0.3225 -0.8924 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9766 0.6112 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5663 1.1586 0.6352 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9099 -0.3569 1.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1129 -1.6763 -0.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0160 -0.3787 -1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6010 0.9763 1.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5645 -0.8108 1.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4327 -0.8572 -1.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9963 0.8378 -1.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5124 0.2424 -2.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3978 0.5954 2.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1216 0.6533 -2.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0098 1.0170 2.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2065 2.1689 -0.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9297 -3.0695 0.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0877 1.3254 1.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7817 -1.3872 -1.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4644 1.9310 1.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1609 -0.7916 -1.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 20 2 0 0 0 0 3 21 2 0 0 0 0 4 23 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 20 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 21 1 0 0 0 0 7 23 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 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 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 13 37 1 0 0 0 0 14 17 2 0 0 0 0 14 38 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 2 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 24 26 1 0 0 0 0 24 43 1 0 0 0 0 25 27 2 0 0 0 0 25 44 1 0 0 0 0 26 28 2 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 M END > 21215571 > 0.8 > 1 2 > 36 1 -0.11 10 0.37 11 0.37 12 0.1 13 -0.15 14 -0.15 15 0.03 16 -0.15 17 -0.15 18 -0.18 19 0.03 2 -0.57 20 0.62 21 0.62 22 0.12 23 0.69 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.11 3 -0.57 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.84 6 -0.24 7 -0.49 > 4.4 > 10 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 donor 5 5 8 9 10 11 rings 6 12 13 14 15 16 17 rings 6 22 24 25 26 27 28 rings 6 6 7 19 20 21 23 rings > 28 > 0 > 0 > 1 > 0 > 0 > 1 > 3 > 0143B95300000001 > 109.839 > 50.747 > 10 15 17822009835310473792 10050765 1 18122061992310512324 10165383 225 18411136957687575920 10299344 5 16774078474966813245 10319688 140 18058454188488736670 106641 1 18113620109604614817 10883706 142 17703785917386898026 11315181 36 17632579358318069257 11408170 108 12540959778278716256 11646440 116 18411703192600447432 11719270 70 17603583011035855170 12236239 1 17775286045632958033 12516196 113 18411981351878086721 12730499 353 18410856530282387470 12838862 33 18335688464814234820 13073987 5 18262516979460886841 13533116 47 18272367521113911642 13617811 41 18187374220932398036 14118638 360 18261388897874220681 14123256 10 18410856559639789573 14170010 4 18407760343765748316 14251764 18 17060620001326975645 14251764 46 18343021103976362304 14394314 77 18201727206945685777 14849402 71 18131068298302415865 14856354 85 15410611510859873333 14933364 13 17060621096406551056 15419008 47 17895186714700583037 15728490 51 18342455980616865911 1577012 14 18130507436409020211 15849732 13 18335139808111022556 18365409 1 18200591535402734494 18608769 82 18335140933397968771 20771845 171 17240492373544954462 21095086 128 16917350333302746071 21150785 3 17489870444891452230 21267235 1 18342743996163798820 21365058 27 17346882252024126623 21521721 280 18272931647898447450 22224240 67 18335419084106636378 22956985 138 17244405410742549682 23516275 137 15768956617532427647 23536379 177 16415763007700637188 23559900 14 18187367687870402257 23569943 247 17841728304939776950 3178227 256 18333736831284633441 335352 9 18411986867470260668 34797466 226 16630811019616170868 3545911 37 18408322185485640862 4093350 32 17489592234042660934 4325135 7 18410855465045686519 5104073 3 18117554033375759025 5758199 1 18343022194122550267 59682541 35 18113901593108008705 59755656 215 18333449828679640418 > 549.62 24.94 1.59 1.11 6.21 0.87 -0.04 -4.27 0.5 -1.89 0.24 0.98 -0.13 -0.04 > 1190.309 > 305.6 > 2 5 10 $$$$