68696294 -OEChem-04242419583D 66 68 0 1 0 0 0 0 0999 V2000 -3.1148 1.2145 2.2289 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9525 -1.6094 -0.8035 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9967 -3.2734 0.4387 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5717 0.7762 -1.7392 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9565 2.5406 0.4688 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0370 -0.6904 -0.9259 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0790 1.8506 2.6002 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3791 -2.7845 0.0684 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6322 -1.2514 -0.5020 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2400 1.9682 -1.6085 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3758 2.3706 -0.1340 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3503 3.0907 -2.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1503 3.6829 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4501 4.3822 -2.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5788 4.8037 -0.8553 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2679 -0.4268 -1.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0497 2.2800 1.7249 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2997 -1.2863 -0.7611 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4359 2.4514 2.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9148 -2.4896 -0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6556 -0.9884 -0.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2846 -1.8689 -0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9197 -3.3756 0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6390 -1.8918 -0.5913 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6774 -2.1921 -0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2702 -3.0867 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5796 -0.9019 0.9845 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0578 -1.4379 -0.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0790 -1.1598 1.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2925 0.5959 1.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4298 1.2912 2.7695 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9040 -2.5841 -0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2433 1.7549 -2.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9465 1.5821 0.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3964 3.2747 -2.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3608 2.7906 -3.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1946 3.5117 -0.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1676 4.0128 1.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0310 5.1826 -2.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4507 4.2416 -2.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2242 5.6867 -0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4055 5.1011 -0.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3006 0.7727 -2.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3496 2.7612 3.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9793 3.2234 1.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9722 -0.0582 -1.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2979 1.6614 3.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8921 1.7357 2.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6563 -4.3174 0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9777 -3.8392 0.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0539 -1.4105 1.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5390 -0.9243 -1.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2830 -2.5065 -0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3116 -0.3889 -0.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4334 -0.7932 2.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2939 -2.2322 1.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6565 -0.6598 0.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2172 0.8022 1.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6889 0.9950 2.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7543 1.1536 0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3918 1.5526 3.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0265 2.0257 2.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9007 0.3099 2.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8975 -2.1955 -0.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8761 -2.7249 0.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7848 -3.5272 -0.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 31 1 0 0 0 0 2 24 1 0 0 0 0 2 32 1 0 0 0 0 3 25 2 0 0 0 0 4 10 1 0 0 0 0 4 16 1 0 0 0 0 4 43 1 0 0 0 0 5 11 1 0 0 0 0 5 17 2 0 0 0 0 6 16 2 0 0 0 0 6 22 1 0 0 0 0 7 17 1 0 0 0 0 7 47 1 0 0 0 0 7 48 1 0 0 0 0 8 20 1 0 0 0 0 8 22 2 0 0 0 0 9 25 1 0 0 0 0 9 28 1 0 0 0 0 9 54 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 21 46 1 0 0 0 0 22 25 1 0 0 0 0 23 26 2 0 0 0 0 23 49 1 0 0 0 0 24 26 1 0 0 0 0 26 50 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 M END > 68696294 > 1 > 1 31 38 42 48 57 58 53 27 36 52 22 55 46 35 11 9 37 50 18 20 16 59 65 61 43 23 49 64 51 19 13 26 60 34 2 62 41 32 4 40 45 15 6 28 21 10 39 56 54 12 63 14 5 33 17 8 25 29 24 47 3 30 44 7 > 31 1 -0.56 10 0.37 11 0.25 16 0.41 17 0.44 19 0.34 2 -0.36 20 0.31 21 -0.15 22 0.71 23 -0.15 24 0.08 25 0.54 26 -0.15 28 0.3 3 -0.57 31 0.28 32 0.28 4 -0.87 43 0.4 46 0.15 47 0.4 48 0.4 49 0.15 5 -0.7 50 0.15 54 0.37 6 -0.62 7 -0.85 8 -0.62 9 -0.73 > 11.2 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 7 donor 1 9 donor 3 27 29 30 hydrophobe 3 4 6 16 cation 3 5 7 17 cation 3 6 8 22 cation 6 10 11 12 13 14 15 rings 6 18 20 21 23 24 26 rings 6 6 8 16 18 20 22 rings > 32 > 2 > 0 > 0 > 0 > 0 > 1 > 18 > 041838E600000001 > 91.1267 > 66.149 > 10670039 82 18409457969278082446 1100329 8 18270696298474131033 11115154 58 17559083637320272087 11582403 64 15726127092219147436 12156800 1 16627751099697891224 12166972 35 18337668745654829711 140371 6 18340779233410322935 14068700 675 18270675480356495935 14400156 266 18272944820958913477 15338160 23 17988642969840994336 15876981 60 17775560975053200895 17980427 23 18131358505469170167 18336668 15 18412547617741030489 20600515 1 18410862061535373855 20642791 239 17608113149587557086 21927370 108 18335147487713559762 23419403 2 17914019137022927621 23559900 14 18045770450194579263 23845131 108 17616525160390072916 25019877 29 17131551729871178022 3380486 145 18189904123614166773 3493558 16 17988934370175954754 376196 1 16310475685169348044 392239 28 18410572851892157890 469060 322 18334294228277701800 5265222 85 16676133184986818996 9981440 41 17397245150211328992 > 611.05 10.27 6.2 2.29 10.47 5.26 1.05 -10.9 4.72 -0.89 -1.77 -1.62 2.95 -2.52 > 1275.875 > 342.6 > 2 5 10 $$$$