25699331 -OEChem-03282409163D 54 56 0 0 0 0 0 0 0999 V2000 -4.1016 -0.4647 -1.7094 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1958 0.8900 0.4070 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0213 -1.3282 1.6020 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2586 3.0302 -0.0333 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.4273 2.8066 1.9201 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7804 0.2452 0.8399 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5673 -0.1977 0.8133 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3493 0.5737 -1.3910 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2637 0.1501 0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2123 -0.0157 -0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1977 -0.3326 -0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6244 -0.1455 -0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2999 -0.5273 0.7689 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9613 -0.8278 0.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9120 1.1105 1.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8896 0.5856 0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8019 1.0971 -0.9342 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7229 -0.7002 -1.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7770 -0.5148 0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1405 1.3979 -0.6822 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8648 -1.0257 -1.9215 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0190 -0.6608 0.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0700 0.9186 -0.7198 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0813 -1.1643 -1.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1597 -0.9848 0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1547 -2.6983 1.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5960 2.4504 1.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4783 0.5402 -0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7537 0.2556 -1.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4806 -3.2214 1.7386 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9837 -1.2415 -1.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3465 -1.0231 -1.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4991 -1.6909 0.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8483 1.3093 1.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2721 0.6752 2.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2306 1.7402 -1.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5839 2.2727 -1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8111 -1.1674 -2.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0916 -0.5227 1.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0840 1.9331 -1.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7384 0.2127 -1.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9772 -1.4160 -1.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1146 -1.0967 0.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3328 -3.2692 1.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1170 -2.8154 0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2660 0.7112 -2.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1431 0.7060 -0.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9941 0.8243 -2.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3103 -2.6478 1.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5458 -3.1134 2.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6108 -4.2760 1.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4868 -1.7121 -0.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5911 -1.7075 -2.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0535 -1.4624 -1.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 18 1 0 0 0 0 2 16 1 0 0 0 0 2 23 1 0 0 0 0 3 13 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 5 27 2 0 0 0 0 6 28 2 0 0 0 0 7 12 2 0 0 0 0 7 19 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 8 48 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 10 17 1 0 0 0 0 11 32 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 14 33 1 0 0 0 0 15 27 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 20 1 0 0 0 0 17 20 2 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 21 2 0 0 0 0 19 22 2 0 0 0 0 20 37 1 0 0 0 0 21 24 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 28 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 25 2 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 26 30 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 29 31 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 M CHG 1 4 -1 M END > 25699331 > 1 > 5 41 59 65 13 31 40 17 34 52 9 12 23 56 45 63 60 37 28 53 24 29 57 22 44 16 25 67 39 18 19 62 50 8 38 26 54 47 11 14 49 64 30 61 43 36 51 55 48 27 4 58 10 15 46 7 33 32 42 20 66 1 3 21 35 2 6 > 38 1 -0.08 10 0.03 11 -0.18 12 0.33 13 0.08 14 -0.15 15 0.03 16 0.08 17 -0.15 18 0.04 19 0.23 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.34 24 -0.15 25 -0.15 26 0.28 27 0.91 28 0.57 29 0.3 3 -0.36 32 0.15 33 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.9 42 0.15 43 0.15 48 0.37 5 -0.9 6 -0.57 7 -0.57 8 -0.73 9 -0.09 > 11 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 3 4 5 27 anion 5 1 7 12 18 19 rings 6 10 13 14 16 17 20 rings 6 18 19 21 22 24 25 rings > 31 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 0188240300000005 > 86.979 > 55.96 > 10299344 5 17346321513450912695 10670039 82 18202847634219614961 11315181 36 15791730811317077301 11719270 70 17676478458988756354 12788726 201 18273494555593117025 13533116 47 18408877421757173715 13540713 5 18118964694362928768 14118638 360 18336827502904599722 14294032 229 17702396065796431065 15021287 119 11600004353992436811 15064986 266 17967815995245215817 1577012 14 18336828589336348569 18608769 82 16056880242808241351 19315958 150 11530472325242236976 2026 5 17417260823519513286 21065198 48 18338234864681776929 21267235 1 18272374191187410161 23559900 14 17968093183412185033 23576562 1 16661782152919608134 24771293 8 14634863128970662831 3633792 109 17894905192589039635 4073 2 12324243867079263496 44880568 143 16371276719753815287 45266715 3 16805599231694844906 504579 68 18409166610515967454 6523845 18 16128653033486224838 > 602.51 25.86 2.35 1.68 15.15 0.07 0.05 8.52 10.81 1.16 -1.44 -0.39 0.23 -2.92 > 1268.297 > 340.5 > 2 5 10 $$$$