56835577 -OEChem-04232407333D 77 81 0 1 0 0 0 0 0999 V2000 5.4257 0.6335 -0.2180 S 0 0 2 0 0 0 0 0 0 0 0 0 -5.9445 1.6321 -1.7486 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4312 -0.0209 0.6821 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1278 3.6315 0.7762 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4486 -4.2436 2.4243 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8878 0.0153 -0.0874 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.4330 -1.1374 1.3520 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9238 -3.6380 0.7148 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7802 -4.5394 -1.2715 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7429 0.8029 0.4446 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6851 -0.2162 0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6550 -1.4091 0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2135 -1.4953 0.6203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3246 1.8500 -0.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6639 -0.0154 -1.8906 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3684 -0.0746 1.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4408 -2.6114 0.8646 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2158 3.0757 -0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1225 -2.3727 1.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2995 -0.0696 -2.5848 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6036 0.9303 -2.6448 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2745 -1.4175 -1.8071 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2671 1.2025 1.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7774 -3.5001 1.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8879 -4.6921 1.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3161 -2.7514 -0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2899 -5.4606 -0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7439 -3.5554 -1.6159 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3730 1.5682 0.5534 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2247 2.0723 2.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2005 -5.2802 -2.4602 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9870 2.8037 0.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3895 3.3076 2.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4953 3.6735 1.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1342 3.1838 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0029 2.2052 -0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3729 4.5291 -0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1104 2.5716 -1.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4802 4.8954 -1.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3492 3.9167 -1.5661 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0320 1.2505 1.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8245 -2.0861 -0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2640 -1.7174 1.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3147 2.2091 -0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2506 1.4413 -1.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8469 -3.6120 0.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2582 2.9046 -0.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8351 3.8254 -1.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5650 -0.7979 -2.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8560 0.9239 -2.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4709 -0.3737 -3.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5778 1.0104 -2.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1871 1.9424 -2.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7815 0.5765 -3.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2969 -1.3769 -1.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7323 -2.1258 -1.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3466 -1.8610 -2.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7630 -4.2077 1.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4802 -5.3847 1.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5018 -2.0872 -0.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1426 -2.1287 -0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4305 -6.0357 -0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0760 -6.1765 0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1261 -2.8563 -2.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8665 -4.0566 -2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7132 0.8859 -0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0779 1.8032 2.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6739 4.4360 0.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6050 -4.5972 -3.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3759 -5.8440 -2.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 -5.9831 -2.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0115 3.9806 3.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9589 4.6317 1.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8753 1.1486 -0.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7079 5.3231 0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6628 5.9420 -1.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2105 4.2016 -2.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 1 15 1 0 0 0 0 2 38 1 0 0 0 0 4 18 1 0 0 0 0 4 68 1 0 0 0 0 5 24 2 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 16 1 0 0 0 0 7 19 2 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 41 1 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 12 13 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 17 19 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 24 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 29 1 0 0 0 0 23 30 2 0 0 0 0 25 27 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 28 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 32 2 0 0 0 0 29 66 1 0 0 0 0 30 33 1 0 0 0 0 30 67 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 33 34 2 0 0 0 0 33 72 1 0 0 0 0 34 73 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 36 74 1 0 0 0 0 37 39 2 0 0 0 0 37 75 1 0 0 0 0 38 40 2 0 0 0 0 39 40 1 0 0 0 0 39 76 1 0 0 0 0 40 77 1 0 0 0 0 M END > 56835577 > 1 > 4 53 115 82 47 67 70 23 102 124 109 85 17 122 120 28 94 20 96 46 89 49 93 116 98 66 58 73 103 10 60 50 97 112 62 77 118 25 74 71 6 7 40 41 43 72 81 11 52 108 101 76 79 119 113 21 61 18 39 90 30 26 1 92 22 35 9 86 64 114 106 51 105 91 32 59 48 99 123 88 42 55 56 75 111 65 45 121 31 54 87 68 24 104 38 117 84 44 100 95 107 80 110 34 69 57 8 83 19 78 63 2 36 33 5 37 27 29 3 12 16 13 15 14 > 43 1 0.37 10 0.41 11 -0.14 12 0.41 13 -0.14 15 0.19 16 0.31 17 -0.15 18 0.28 19 0.4 2 -0.19 24 0.54 25 0.3 26 0.3 27 0.27 28 0.27 29 -0.15 3 -0.5 30 -0.15 31 0.27 33 -0.15 34 -0.15 36 -0.15 37 -0.15 38 0.19 39 -0.15 4 -0.68 40 -0.15 46 0.15 5 -0.57 6 -0.6 66 0.15 67 0.15 68 0.4 7 -0.62 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 8 -0.66 9 -0.81 > 9.8 > 11 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 acceptor 1 9 cation 4 15 20 21 22 hydrophobe 5 6 10 11 12 13 rings 6 23 29 30 32 33 34 rings 6 35 36 37 38 39 40 rings 6 7 11 13 16 17 19 rings 6 8 9 25 26 27 28 rings > 40 > 1 > 1 > 0 > 0 > 0 > 1 > 1 > 03633DF900000004 > 138.2018 > 55.902 > 10556698 54 17615086265427616783 11069576 57 17261288321433843933 11093857 51 17692515733543443411 11331351 85 17485681386767464834 11621639 254 17826539908631409188 11991303 11 18337123267042494678 12788726 201 18409733971353900994 13782708 43 14188423968600449588 13911987 19 18044956583941063652 14040222 75 17255635062129987137 14114206 34 18117009981468727498 14289585 56 18056197105474822135 14556957 393 17972622132052426022 15264996 19 18408879634313885783 15484559 13 18051972519854334806 15705408 1 17405714056582441790 15775530 1 18055906843237597665 16988056 13 17473250459275828911 17138139 8 18128511822414508917 18365409 1 18410011026951286101 18681886 176 17977366257847567179 19319366 153 17980738473517187101 20775438 99 17985517117927998613 21857420 4 17543050730125052901 23929065 36 18268130106996382994 24893989 43 16981749851278007349 3103668 31 18336831987188463203 4066623 53 18051398862610968831 437795 70 18059558236033837927 5080951 261 18060144236881745690 6691757 9 18127419956461549146 > 782.22 12.99 8.97 2.46 12.16 8.59 0.47 -6.54 12.25 -18.12 0.87 0.44 0.36 -0.12 > 1679.535 > 439 > 2 5 10 $$$$