70521001 -OEChem-05122408493D 47 48 0 0 0 0 0 0 0999 V2000 -0.4058 0.2664 2.2460 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.2899 0.3085 1.1338 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3597 -0.2323 -0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5114 0.9926 0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8445 -0.0623 0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0306 0.9132 -0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6554 -1.2768 -0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2244 2.1406 0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1340 -1.1241 0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2415 1.9794 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9377 -2.3436 -0.3376 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0852 1.1884 0.7263 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7479 2.6545 -1.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4352 1.0723 0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0979 2.5384 -1.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9416 1.7472 -0.7152 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9301 -0.7384 0.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 -1.5849 -0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2947 -0.9472 0.6934 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8561 -2.6403 -0.9939 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9402 -2.0024 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2208 -2.8490 -0.7949 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2488 -0.4356 -1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9656 -1.1081 0.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9475 1.8765 -0.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5867 1.1625 1.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2288 0.8397 -0.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9645 0.0812 1.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9568 0.8023 -1.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6179 -0.0105 0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5490 -1.4047 -1.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2562 -2.1824 0.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6228 3.0267 -0.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3628 2.3503 1.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5447 -0.2336 -0.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2442 -0.9797 1.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5728 -3.2465 0.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8741 -2.4997 -1.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9920 -2.2124 -0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1050 3.2737 -1.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4927 3.0656 -2.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9929 1.6788 -0.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1439 -1.4567 -0.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8598 -0.2905 1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2955 -3.3019 -1.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0027 -2.1650 0.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7233 -3.6711 -1.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 14 1 0 0 0 0 2 17 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 6 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 7 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 9 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 13 40 1 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 19 21 2 0 0 0 0 19 44 1 0 0 0 0 20 22 2 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 M END > 70521001 > 1 > 1 94 156 120 117 78 59 2 26 99 41 28 155 63 97 52 3 149 138 116 65 172 127 169 50 129 114 165 9 157 25 171 143 43 170 151 154 22 54 102 122 108 58 101 90 62 139 56 168 125 96 141 57 105 131 121 109 128 133 14 10 82 4 19 148 107 118 72 47 15 84 16 106 86 150 69 60 163 98 70 33 23 115 24 147 44 158 12 79 152 81 164 136 53 119 40 85 123 64 173 104 95 111 80 87 153 35 37 137 145 91 159 31 71 93 67 46 134 132 167 88 75 5 83 76 36 162 74 55 144 77 21 92 30 6 126 73 100 68 39 32 7 17 8 140 27 42 13 11 135 124 160 142 66 110 48 146 38 112 51 113 49 29 20 45 34 130 61 89 161 18 103 166 > 23 1 -0.11 10 -0.14 12 0.11 13 -0.15 14 0.08 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.17 20 -0.15 21 -0.15 22 -0.15 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 8 0.14 > 9 > 5 1 1 hydrophobe 1 11 hydrophobe 1 2 acceptor 6 10 12 13 14 15 16 rings 6 17 18 19 20 21 22 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 043410A900000001 > 51.4582 > 25.372 > 10291535 26 8718824314290397948 11393246 34 18412543193708522238 117089 54 17901955458657982643 11809386 21 18113890525198793960 11963148 33 18337387120819000582 125118 31 9439103357895702134 12633257 1 15480996859465356759 12643181 29 18338794516021258381 12760667 363 18408887360189897683 13383665 225 14707744279610977047 13631057 29 18335983086944184656 13690498 29 18186798058878767548 13757389 114 17751632161585553541 14251751 18 18343301496114795236 14508225 48 17603585261393301821 14556957 393 16588318150592277998 14931854 50 17385436614308758090 15163728 17 12902087761996796489 15183329 4 15791451505419988434 15461852 350 18335989684699870662 16120349 21 18343026579389602331 17780758 139 17846782879644461832 18603816 31 17632283615149103535 18643901 69 18335706018013076077 21033648 29 13110425458721466179 21307412 95 18040996306403527243 21637258 2 18059855112314670345 21756936 100 9223228542166552833 22864921 47 18116132434594912146 229767 44 17845934134273279358 23522609 53 18051167849569976952 23559900 14 17986102136304290057 270888 7 8394848235341430950 2838139 119 11675147211537704591 397830 11 18200861960261444208 445580 204 7997972362671137990 559249 180 18341897407424562011 5718773 13 18411981382079910402 57527585 21 13481062105615207479 6138700 20 18408604781702452235 636775 8 18272099241605887790 7288768 16 11240009970434568069 999808 66 17917991651491658782 > 452.82 19.77 3.39 1.3 50.32 0.38 -0.45 23.18 2.14 -2.79 1.5 -1.04 -0.35 0.16 > 915.086 > 269.1 > 2 5 10 $$$$