69059 -OEChem-10101915383D 48 48 0 0 0 0 0 0 0999 V2000 0.9015 1.4290 0.1520 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6858 -1.5480 -0.2418 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1570 -0.0736 1.5380 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3486 -1.2623 1.3241 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6853 1.3650 0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8702 -2.9895 -0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2572 1.7734 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5330 -3.5839 -0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1711 0.9803 0.6099 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6034 -2.9393 0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9143 -0.1116 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7484 2.2202 -0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3077 -3.1704 0.8695 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9075 -3.6161 -1.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4407 1.3701 0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5899 0.5878 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1827 0.8148 0.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6026 -0.8061 0.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4592 2.7019 -0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7576 1.1376 -0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6268 3.2514 -0.8034 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7759 2.4693 -0.9185 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8018 1.4973 1.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8403 -1.9153 -0.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1099 2.8410 0.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1213 1.6710 -1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8125 -3.4503 -1.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5143 -4.6634 -0.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2550 -0.0875 0.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2470 1.1327 1.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5698 -3.4080 -0.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3984 -3.0673 1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6764 -0.3300 -1.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3136 -0.7683 0.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9616 -0.3865 0.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6968 2.1129 -1.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7540 1.9320 -0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6088 3.2787 -0.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2705 -4.2235 1.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6886 -2.5955 1.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3376 -2.8219 1.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0066 -4.6914 -1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8904 -3.1543 -1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6194 -3.4751 -2.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5854 3.3418 -0.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6599 0.5390 -0.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6425 4.2892 -1.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6850 2.8975 -1.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 10 1 0 0 0 0 2 18 1 0 0 0 0 3 17 2 0 0 0 0 4 18 2 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 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 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 19 2 0 0 0 0 16 18 1 0 0 0 0 16 20 2 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 20 22 1 0 0 0 0 20 46 1 0 0 0 0 21 22 2 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 M END > 69059 > 1 > 2 47 91 102 92 5 6 10 88 31 74 14 100 44 4 1 86 21 99 61 25 48 3 36 103 75 60 59 15 30 89 13 58 98 83 37 64 69 68 85 50 76 26 45 39 17 42 77 93 101 105 70 104 71 49 81 52 97 84 65 94 41 12 96 73 51 28 23 8 20 11 80 57 87 56 63 9 79 40 82 22 90 78 35 24 62 18 29 43 34 33 7 16 54 27 46 53 55 32 95 106 66 67 19 38 72 > 18 1 -0.43 10 0.28 15 0.09 16 0.09 17 0.63 18 0.63 19 -0.15 2 -0.43 20 -0.15 21 -0.15 22 -0.15 3 -0.57 4 -0.57 45 0.15 46 0.15 47 0.15 48 0.15 9 0.28 > 10 > 5 1 3 acceptor 1 4 acceptor 3 5 11 12 hydrophobe 3 6 13 14 hydrophobe 6 15 16 19 20 21 22 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00010DC300000002 > 50.6633 > 25.372 > 10483366 6 18125980893119836871 10616163 171 18335417976100077968 107951 10 17822011995046177427 10871710 139 18266734869005176886 11014199 57 16972517522469426326 11370993 70 18411133598300457652 12553582 1 17400921293880768162 12788726 201 18046614888088130314 138480 1 17474948727582959718 14251751 93 18335696191455080266 14251757 5 18122917683725851932 14713325 29 18334300889740323193 15463212 79 18261943167783159064 167882 2 18193831552972213631 18785283 64 17977391534083875641 22182313 1 18262813860769897571 23419403 2 17686941269983652481 23559900 14 18125433112689535154 266924 87 18338785725067365373 3298306 158 18341610370048419806 338550 245 18334011701635500602 5265222 85 18266473177581261628 532947 4 18124594172242690830 59755656 215 18334852831903775351 81228 2 17476061901327495018 > 429.27 8.61 5.27 1.09 10.58 4.4 -0.02 -8.06 1.04 0.31 1.71 -0.16 0.49 1.28 > 864.236 > 252.4 > 2 5 10 $$$$