65326137 -OEChem-04252400193D 40 41 0 0 0 0 0 0 0999 V2000 -2.3888 -3.0740 -0.5544 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.2629 -0.6045 0.4146 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5824 1.5881 -0.5194 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0517 2.2968 0.2366 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8745 -0.7198 0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3608 -0.7605 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0937 -0.6428 0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0255 0.5678 0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1029 -0.3378 -0.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2556 -1.0631 1.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9903 -0.2054 -0.7463 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4563 -0.1951 -0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7126 -0.2994 -0.8897 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8652 -1.0247 1.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0807 1.0384 -0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1935 -1.3738 -0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4422 1.0934 0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5551 -1.3190 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1793 -0.0855 0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1737 2.8419 -0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4462 2.2794 0.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6348 -1.0249 -1.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7619 -1.5606 0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1137 0.4620 0.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7730 0.8413 1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5728 -0.0688 -1.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8457 -1.3605 2.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8088 -0.8791 -1.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6906 0.8083 -1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1794 0.0047 -1.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3885 -1.2928 2.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5174 1.9648 -0.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1449 -2.2276 0.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2390 -0.1154 0.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8009 3.5844 -0.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2627 2.7863 -0.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8959 3.1561 0.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0308 1.8512 -0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6445 1.7811 1.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7658 3.3208 0.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 3 8 1 0 0 0 0 3 20 1 0 0 0 0 4 17 1 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 13 2 0 0 0 0 7 14 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 13 1 0 0 0 0 9 26 1 0 0 0 0 10 14 2 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 17 2 0 0 0 0 15 32 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 M END > 65326137 > 0.8 > 1 136 171 132 180 85 170 25 140 138 118 66 152 54 82 126 172 10 91 17 60 192 57 147 63 145 195 166 38 108 19 12 117 111 11 35 173 174 86 168 158 50 40 67 143 65 137 21 107 61 181 2 53 123 16 179 27 52 119 165 64 106 184 156 92 62 116 157 32 43 80 124 162 188 101 109 51 89 13 71 6 88 194 164 114 28 183 26 41 186 113 37 198 48 133 75 95 70 110 72 112 39 160 161 31 155 3 22 163 151 167 79 81 9 128 97 33 121 149 141 77 122 200 42 4 20 176 103 34 159 84 36 125 56 187 59 196 8 15 150 148 7 69 76 175 135 185 30 94 131 146 153 127 18 115 102 191 142 99 29 46 55 154 93 129 49 83 178 44 134 14 87 78 139 189 199 90 144 58 45 74 130 100 105 193 23 98 96 190 73 104 24 47 120 169 197 68 5 177 182 > 28 1 -0.11 10 -0.15 11 0.42 12 -0.14 13 -0.15 14 -0.15 15 -0.15 16 0.11 17 0.08 18 -0.15 19 -0.15 2 -0.36 20 0.28 21 0.28 26 0.15 27 0.15 3 -0.56 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.36 5 -0.14 6 0.14 7 0.08 8 0.28 9 -0.15 > 7 > 6 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 6 12 15 16 17 18 19 rings 6 5 7 9 10 13 14 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 03E4CC3900000001 > 71.781 > 30.447 > 10366900 7 16415479337420995851 10411042 1 17908702079855713623 10595046 47 18337668728168875526 10912923 1 18260256452068136010 11315181 36 18259984898887677167 11796584 16 18131069299646993446 12107183 9 17613426745101697498 12236239 1 18260547805411494450 12596602 18 18335422361177226409 12616971 3 16225771834558035934 12788726 201 17489025933640053507 13073987 5 18261112997359112435 13167372 99 18410292498023419008 13533116 47 17313376783083291234 13668630 136 11891327622320586464 13955234 65 17677604277486516466 14251732 16 18262519311490965538 14251764 18 18411420614265170653 14849402 71 17895483656276298852 14933364 13 18412267246539279092 15183329 4 12031791361955082812 15188451 53 8574427603993307721 17844677 252 18411987940515719702 17980427 23 18408887347795633005 19377110 9 17822281414197205730 20281389 69 18260830341656668357 20511986 3 17968084322630727317 20621476 66 18342741788967177641 20645477 56 18343580716523825855 20645477 70 16128381424186803462 20681677 155 18410011031077629763 21033648 29 17489288794255032595 21065198 48 18334006177595674443 21641784 216 16701756998708341368 23402539 116 18342170059705152959 23536379 177 18412544293426105386 23559900 14 17987520320882087910 23569914 2 17692477439621300896 2916195 48 18334574672441324616 300161 21 18040428867844771239 3472631 163 18411982446693580580 34797466 226 17917160506378847004 4073 2 18187087303963097578 465052 167 12251900391844176360 5104073 3 17894909642048617058 531348 171 10735618872410644499 542803 24 18411417306496748518 543368 44 18335980968976856893 5718773 13 10737581539606403905 5758199 1 17821731650399823258 6327066 14 18265890260420073573 6328613 192 18413389838831291161 7808743 9 18412541020233530531 > 420.5 16.74 2.63 0.99 6.6 0.62 0.14 11.71 0.93 -1.7 -0.13 0.59 -0.22 -1.4 > 866.038 > 248 > 2 5 10 $$$$