66989230 -OEChem-04172423173D 84 87 0 1 0 0 0 0 0999 V2000 -1.1660 -3.1810 0.7539 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1138 -1.3616 -0.0855 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8237 1.2179 -0.7801 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3810 -3.5418 0.0791 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7166 1.4073 -2.5961 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7988 3.8118 1.5605 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7318 0.8441 -0.8398 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7348 -0.5745 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0278 -1.2528 0.4576 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5659 -0.9726 0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8787 -1.7899 -0.7122 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0507 -1.9408 2.8488 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6063 0.5411 -0.7288 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4570 -0.0882 -0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9298 -2.0836 1.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1169 -2.7997 -1.5914 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8757 0.0470 -0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9013 -3.1867 -2.8503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7418 -0.5169 3.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0352 -2.8956 3.5067 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4656 -2.3471 3.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3289 1.8871 -1.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1930 -2.3646 -0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6629 1.2833 -1.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4555 1.0535 -0.7706 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6662 2.0136 -1.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0982 -4.1265 -3.7364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7638 1.9551 -0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0274 2.1063 -1.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5203 2.4276 0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3984 -1.7580 0.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4564 0.2178 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0472 2.7303 -0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5401 3.0515 1.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8036 3.2029 0.8591 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2973 -0.5418 0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9426 0.4151 -0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5802 1.2252 0.8709 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6864 -0.2114 -1.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9617 1.4088 0.8107 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0678 -0.0278 -1.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7055 0.7823 -0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0661 3.9333 0.9161 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6241 -0.5553 1.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8120 -2.0919 1.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1477 -0.9569 -1.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8901 -3.7028 -1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1564 -2.3747 -1.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3853 -0.7043 0.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8444 -3.6753 -2.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1528 -2.2859 -3.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2713 -0.2031 3.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4443 0.2119 2.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8188 -0.4498 4.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1952 -3.9308 3.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9926 -2.6281 3.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1149 -2.8699 4.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6983 -3.3742 2.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2174 -1.6955 2.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5851 -2.2839 4.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6945 2.5749 -2.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1682 2.8107 -2.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1641 -3.6573 -4.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6740 -4.3903 -4.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8520 -5.0513 -3.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2380 1.7373 -2.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5422 2.3306 1.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2895 -2.1936 1.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8332 -2.5023 -0.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2565 -0.7909 -0.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1661 0.2784 1.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0052 2.8118 -0.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3440 3.4193 2.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3951 -0.0790 -0.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8694 0.2161 1.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2924 -0.8100 0.8374 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0119 1.7213 1.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2019 -0.8428 -1.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4581 2.0401 1.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6470 -0.5149 -1.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7810 0.9254 -0.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7374 4.4411 1.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0038 4.5610 0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 2.9526 0.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 23 1 0 0 0 0 2 31 1 0 0 0 0 3 25 1 0 0 0 0 3 32 1 0 0 0 0 4 23 2 0 0 0 0 5 24 2 0 0 0 0 6 35 1 0 0 0 0 6 43 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 2 0 0 0 0 9 11 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 23 1 0 0 0 0 11 46 1 0 0 0 0 12 15 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 24 1 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 25 2 0 0 0 0 17 49 1 0 0 0 0 18 27 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 26 2 0 0 0 0 22 61 1 0 0 0 0 24 28 1 0 0 0 0 25 26 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 33 1 0 0 0 0 29 66 1 0 0 0 0 30 34 2 0 0 0 0 30 67 1 0 0 0 0 31 36 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 32 37 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 33 35 2 0 0 0 0 33 72 1 0 0 0 0 34 35 1 0 0 0 0 34 73 1 0 0 0 0 36 74 1 0 0 0 0 36 75 1 0 0 0 0 36 76 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 38 77 1 0 0 0 0 39 41 2 0 0 0 0 39 78 1 0 0 0 0 40 42 2 0 0 0 0 40 79 1 0 0 0 0 41 42 1 0 0 0 0 41 80 1 0 0 0 0 42 81 1 0 0 0 0 43 82 1 0 0 0 0 43 83 1 0 0 0 0 43 84 1 0 0 0 0 M END > 66989230 > 1.4 > 1 9 7 11 19 29 18 21 26 14 17 22 25 4 20 5 24 28 12 27 23 13 3 15 10 16 2 6 8 > 48 1 -0.57 10 -0.09 11 0.06 12 0.06 13 -0.24 14 -0.2 15 0.6 17 -0.11 2 -0.43 22 -0.18 23 0.66 24 0.57 25 0.08 26 -0.15 28 0.09 29 -0.15 3 -0.36 30 -0.15 31 0.28 32 0.42 33 -0.15 34 -0.15 35 0.08 37 -0.14 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 -0.15 43 0.28 49 0.15 5 -0.57 6 -0.36 61 0.15 62 0.15 66 0.15 67 0.15 7 0.33 72 0.15 73 0.15 77 0.15 78 0.15 79 0.15 8 -0.18 80 0.15 81 0.15 9 0.18 > 15 > 13 1 1 acceptor 1 27 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 4 12 19 20 21 hydrophobe 4 9 11 16 18 hydrophobe 5 7 8 10 13 14 rings 6 28 29 30 33 34 35 rings 6 37 38 39 40 41 42 rings 6 7 14 17 22 25 26 rings > 43 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 03FE2CAE00000001 > 126.3788 > 66.074 > 10906281 52 17969509397122227405 11578080 2 18269838769002777842 11763715 3 16055769633386633154 12522641 24 18272647952619278112 12522641 33 18336541711317133685 13692114 37 18186517730827260035 13811026 1 18114185268025892267 14675020 138 17312817174498543697 14725015 67 17968937483418850674 16090146 7 17060348435199065702 16114785 44 17619618525202615828 19301679 30 17245003866362328162 19315958 150 18260547874606192576 21781051 124 16298970696560144113 3178227 256 17603877650503708395 4093350 32 18343304756253390439 4112364 45 18131062745172913332 6086070 43 18059023907246364016 6523845 18 17022899021774892843 6669772 16 18041268933130124371 9831232 110 17986397694494537151 > 844.72 21.41 4.86 2.93 47.01 0.63 1.02 -13.13 -0.58 -10.83 -0.21 -0.52 3.25 3.72 > 1800.999 > 471.3 > 2 5 10 $$$$