60203598 -OEChem-03282416593D 76 77 0 1 0 0 0 0 0999 V2000 -2.8936 0.8960 0.8122 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6989 0.9697 -1.0431 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6121 4.0395 -1.4361 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4238 -4.3390 -1.8336 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7353 0.3384 -3.2681 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3793 0.1978 -0.0252 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7784 2.4267 0.2321 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2165 0.3780 0.5965 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7061 2.1638 0.1600 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2400 1.3138 1.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6103 3.2048 0.8271 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0387 2.7232 0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2949 -1.0349 1.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2475 2.5103 0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4553 3.0151 -0.6828 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0292 3.2160 -0.4334 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9101 2.3643 -1.3619 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0363 3.4715 0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1899 -1.9097 0.6677 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3876 2.6709 -1.1402 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9534 3.4369 -2.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3298 -2.7823 -0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1971 -3.5879 -0.8848 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6503 0.0863 -2.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8147 -3.4446 -0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2442 1.1987 0.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2457 -4.2151 -1.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4777 -1.2672 -1.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1188 -3.6844 -1.8821 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5747 1.2182 2.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2435 -2.3082 -2.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3009 -5.6902 -0.6899 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9433 0.3919 2.9683 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9297 -0.5440 2.5339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2911 -1.3756 3.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2419 -2.3538 2.9294 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8552 -3.6947 2.5569 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3987 0.3155 -0.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9752 2.0371 -0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0945 1.3198 2.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2576 0.9564 1.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3419 3.3232 1.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4904 4.1818 0.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2766 -1.4754 0.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1914 -0.9938 2.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7980 2.2759 1.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2495 4.2830 -0.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2512 2.9730 0.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6506 2.5811 -2.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0520 3.0937 0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8589 4.4783 -0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2296 -1.7708 1.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0097 2.0556 -1.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7195 2.6740 -2.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0318 3.6171 -2.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4795 4.3769 -2.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2897 -2.9123 -0.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6955 3.1977 0.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5198 4.2419 -1.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8655 -3.8062 0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5686 -2.3814 -0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5532 -1.3858 -0.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8125 -4.3508 -2.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2952 1.9479 2.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2134 -2.1727 -3.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4919 -5.8465 0.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0942 -6.2034 -1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6455 -6.1763 -0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1849 0.4338 4.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6389 -0.5731 1.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5458 -1.3838 4.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5179 -2.4870 3.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6819 -1.9558 2.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5094 -3.6030 1.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -4.4154 2.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4446 -4.1055 3.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 17 1 0 0 0 0 2 24 1 0 0 0 0 3 20 1 0 0 0 0 3 59 1 0 0 0 0 4 23 2 0 0 0 0 5 24 2 0 0 0 0 6 26 2 0 0 0 0 7 20 1 0 0 0 0 7 26 1 0 0 0 0 7 58 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 38 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 39 1 0 0 0 0 10 12 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 12 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 18 2 0 0 0 0 13 19 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 15 2 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 20 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 22 2 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 23 1 0 0 0 0 22 57 1 0 0 0 0 23 25 1 0 0 0 0 24 28 1 0 0 0 0 25 27 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 30 1 0 0 0 0 27 29 2 0 0 0 0 27 32 1 0 0 0 0 28 31 2 0 0 0 0 28 62 1 0 0 0 0 29 31 1 0 0 0 0 29 63 1 0 0 0 0 30 33 2 0 0 0 0 30 64 1 0 0 0 0 31 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 33 34 1 0 0 0 0 33 69 1 0 0 0 0 34 35 2 0 0 0 0 34 70 1 0 0 0 0 35 36 1 0 0 0 0 35 71 1 0 0 0 0 36 37 1 0 0 0 0 36 72 1 0 0 0 0 36 73 1 0 0 0 0 37 74 1 0 0 0 0 37 75 1 0 0 0 0 37 76 1 0 0 0 0 M END > 60203598 > 1 > 1 101 126 51 103 153 23 53 128 62 92 24 85 158 34 108 64 150 27 70 144 14 161 121 156 67 81 116 102 148 136 9 84 90 42 75 146 139 160 134 120 22 95 72 100 147 149 6 132 49 28 30 129 18 143 40 133 83 127 123 56 88 48 145 159 7 61 77 87 41 63 47 99 86 8 16 68 80 29 19 97 94 131 46 113 117 125 44 162 140 151 31 65 12 89 20 138 33 58 38 78 107 5 154 114 39 43 130 50 60 45 141 57 21 25 155 11 79 66 17 10 111 105 142 37 71 106 2 157 55 119 36 69 52 135 73 137 4 115 93 152 112 26 59 110 15 109 3 96 98 35 118 13 91 32 74 76 124 104 54 122 82 > 50 1 -0.56 10 0.14 11 0.14 12 -0.28 13 0.14 14 -0.29 15 -0.28 16 0.14 17 0.28 18 -0.3 19 -0.29 2 -0.43 20 0.58 21 0.14 22 -0.14 23 0.49 24 0.71 25 0.2 26 0.62 27 -0.28 28 -0.14 29 -0.15 3 -0.68 30 -0.14 31 -0.15 32 0.14 33 -0.15 34 -0.15 35 -0.29 36 0.14 4 -0.57 46 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 57 0.15 58 0.37 59 0.4 6 -0.57 62 0.15 63 0.15 64 0.15 65 0.15 69 0.15 7 -0.73 70 0.15 71 0.15 8 0.28 9 0.42 > 7.6 > 9 1 1 acceptor 1 3 acceptor 1 3 donor 1 37 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 6 1 8 9 10 11 12 rings > 37 > 4 > 0 > 6 > 0 > 0 > 1 > 145 > 0396A24E00000001 > 64.3616 > 45.718 > 10653451 467 17914334568576044446 10815517 723 18189874540412091842 11070050 100 17774430582262641264 12788726 201 17905326582734859792 14028597 1 17182473618616613336 15297060 5 18202561765564948306 16067690 210 17763464319559240746 20764821 26 18412552024092698215 22440779 20 16155089631436206038 23559900 14 18050581638357523125 25265897 201 17759794854114820411 35225 105 17411285058835681658 463206 1 17256557127125847925 550186 83 17750253425353161157 581034 39 18272647986910256683 > 721.25 9.79 7.69 3.18 11.26 6.72 1.17 -8.56 6.06 -0.57 -3.69 -4.15 1.17 -1.24 > 1461.563 > 414.4 > 2 5 10 $$$$