3850682 -OEChem-05062421583D 69 71 0 1 0 0 0 0 0999 V2000 -1.0866 -6.8935 0.2936 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2763 4.1724 0.7620 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7111 -4.3246 1.3669 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9043 0.6478 -1.7944 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2262 -0.2422 0.4823 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4942 -2.9374 -0.0345 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7314 0.1518 0.6859 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2347 -1.1625 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9510 -1.7272 0.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6528 1.2322 0.7069 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0355 0.6804 0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4158 -2.7188 -1.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1327 1.6759 1.9228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1887 1.7767 -0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3513 0.4363 -1.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9139 1.4090 0.9045 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9411 -4.1875 0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6931 -2.0589 -0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1485 2.6640 1.9413 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2044 2.7649 -0.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3156 3.2086 0.7439 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5453 0.9206 -1.7686 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1079 1.8932 0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2164 -0.9993 -1.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4236 1.6491 -0.9662 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4153 -5.3838 -0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3568 -2.5058 0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4036 -0.3865 -1.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4989 3.8836 0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5437 -1.8932 0.8203 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0670 -0.8335 0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6440 3.9120 1.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7008 4.8915 -1.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1654 1.0435 -2.9485 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8419 -0.7586 1.6606 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9553 -0.1225 1.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0335 -1.0053 -1.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0276 -1.9205 0.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1469 -1.9665 1.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1535 -0.9805 0.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1196 -2.0971 -1.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6710 -3.6468 -1.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4835 1.2610 2.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 1.4425 -1.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6946 -0.1107 -1.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6796 1.6071 1.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2539 3.0050 2.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1402 3.1819 -1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7900 0.7341 -2.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7916 2.4609 0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6586 -0.6949 -2.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3527 2.0271 -1.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6725 -5.4406 -0.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7174 -5.3212 -1.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9729 -3.3369 1.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4793 2.8784 -0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0055 -2.2941 1.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4774 3.1736 1.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6014 3.6941 0.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7116 4.8896 1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7276 5.9132 -0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6326 4.7015 -1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8716 4.8534 -1.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1257 0.2442 -3.6964 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1707 1.4175 -2.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7058 1.8794 -3.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2044 -0.6236 2.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1561 -1.7995 1.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7501 -0.1717 1.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 21 1 0 0 0 0 2 29 1 0 0 0 0 3 17 2 0 0 0 0 4 28 1 0 0 0 0 4 34 1 0 0 0 0 5 31 1 0 0 0 0 5 35 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 18 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 19 1 0 0 0 0 13 43 1 0 0 0 0 14 20 2 0 0 0 0 14 44 1 0 0 0 0 15 22 1 0 0 0 0 15 45 1 0 0 0 0 16 23 2 0 0 0 0 16 46 1 0 0 0 0 17 26 1 0 0 0 0 18 24 2 0 0 0 0 18 27 1 0 0 0 0 19 21 2 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 22 25 2 0 0 0 0 22 49 1 0 0 0 0 23 25 1 0 0 0 0 23 50 1 0 0 0 0 24 28 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 30 2 0 0 0 0 27 55 1 0 0 0 0 28 31 2 0 0 0 0 29 32 1 0 0 0 0 29 33 1 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 M END > 3850682 > 1.2 > 1 58 140 93 11 133 52 69 114 28 111 31 125 35 42 138 59 70 49 132 78 84 128 80 61 10 65 43 66 122 27 16 13 73 71 99 8 89 45 109 64 126 142 30 4 96 77 141 74 94 26 119 51 82 79 121 44 29 127 33 6 56 85 137 103 18 2 50 95 139 131 20 37 129 92 34 83 14 7 48 23 46 15 113 36 120 55 57 72 60 24 86 115 67 75 21 116 90 117 98 39 17 106 102 3 88 91 108 134 32 19 110 101 136 12 63 97 105 118 130 112 25 76 41 68 100 38 53 107 135 54 47 5 123 22 81 87 104 9 40 62 124 > 44 1 -0.29 10 -0.14 11 -0.14 12 0.44 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.57 18 -0.14 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.35 27 -0.15 28 0.08 29 0.28 3 -0.57 30 -0.15 31 0.08 34 0.28 35 0.28 4 -0.36 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 55 0.15 57 0.15 6 -0.66 7 0.29 9 0.3 > 13 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 29 32 33 hydrophobe 6 10 13 14 19 20 21 rings 6 11 15 16 22 23 25 rings 6 18 24 27 28 30 31 rings > 35 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 003AC1BA00000001 > 119.3006 > 40.602 > 10090160 65 18264206903321736527 1100329 8 18411698820244034064 11578080 2 17395264255006620398 11763715 3 17547317513950703135 1361 2 18340762659125759584 13911987 19 18263943076254518375 14117953 113 18340205185667058188 14725015 67 18268977697170056424 15324884 4 17630907073699014078 15439362 3 18337943597407348281 15664445 248 18197214750630812017 19319366 153 18268139860936502015 20715895 44 17824542972577527085 20764821 26 18340484589994654784 20775438 99 18201429345824046558 3298306 158 18055351602586707553 4394409 98 18335135345729834908 469060 322 18052545374224062633 57527358 35 15865222197828041330 6004065 56 18342727508375231969 70251023 43 17546169602548160107 9961470 85 18199173174483227296 > 693.7 10.96 8.23 1.81 8.58 9.65 -0.61 -6.46 -1.39 -2.75 1.45 -0.91 -0.87 -0.05 > 1447.38 > 395.5 > 2 5 10 $$$$