25185688 -OEChem-05042405383D 48 51 0 1 0 0 0 0 0999 V2000 -3.6302 3.1912 -0.4245 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0680 -3.9590 0.2167 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3238 0.9298 0.7991 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6877 2.1160 0.8011 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1349 -0.0530 0.0620 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8422 -1.4286 0.5377 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5338 -1.8269 0.1552 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7523 0.8873 1.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5438 1.2328 -0.2645 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4954 -0.1327 0.5914 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7752 0.3962 0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8124 -0.5028 0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9524 0.6932 -0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5902 1.7843 0.5863 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2378 -0.9370 -0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5234 0.3836 -1.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6827 0.5033 0.8426 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2424 -2.2021 0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5236 -0.1631 -0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8245 -0.1155 -1.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9838 0.0041 0.7811 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9630 0.3169 -1.4969 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2769 0.0759 0.8865 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5546 -0.3053 -0.4534 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1555 1.0355 -1.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4694 0.7946 0.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9086 1.2743 -0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7591 -3.9930 -0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9830 1.5503 1.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9850 -0.1332 1.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9888 0.9041 -1.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3288 2.5721 0.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2937 0.9474 0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0859 -1.5038 -1.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3161 -1.6776 0.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9661 0.5270 -2.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2711 0.7482 1.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2691 -0.3561 -2.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5539 -0.1407 1.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3840 0.1391 -2.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9443 -0.2909 1.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5679 -0.6931 -0.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4973 1.4096 -2.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0558 0.9812 1.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8370 1.8342 -0.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0428 -5.0297 -0.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8194 -3.4297 -1.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4641 -3.5773 0.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 18 1 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 4 14 2 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 5 33 1 0 0 0 0 6 10 2 0 0 0 0 6 18 1 0 0 0 0 7 12 1 0 0 0 0 7 18 2 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 13 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 32 1 0 0 0 0 15 19 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 20 1 0 0 0 0 16 36 1 0 0 0 0 17 21 2 0 0 0 0 17 37 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 20 38 1 0 0 0 0 21 24 1 0 0 0 0 21 39 1 0 0 0 0 22 25 1 0 0 0 0 22 40 1 0 0 0 0 23 26 2 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 27 2 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > 25185688 > 1 > 1 167 168 139 164 27 142 148 85 28 65 149 33 71 45 81 124 155 82 64 92 132 119 86 114 26 91 20 117 186 136 100 156 89 66 153 172 83 48 116 138 97 129 52 190 36 90 158 46 141 157 113 184 171 67 25 165 60 19 161 108 98 127 112 21 182 99 173 76 179 151 72 38 163 188 125 78 105 110 14 42 145 61 178 143 63 62 80 94 131 177 6 58 146 183 40 133 187 17 69 169 53 5 75 170 123 152 87 107 106 118 73 11 180 12 84 159 77 147 134 47 166 74 150 8 15 96 144 68 191 13 37 22 30 95 126 31 103 44 111 130 122 162 39 135 50 56 10 57 70 55 102 59 189 32 93 43 174 101 137 34 35 121 185 115 160 51 49 128 175 7 109 140 9 2 120 181 154 16 176 79 23 41 88 18 29 104 4 24 54 3 > 39 1 -0.23 10 0.11 12 0.41 13 -0.14 14 0.14 15 0.51 16 -0.15 17 -0.15 18 0.72 19 -0.14 2 -0.33 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.23 3 0.31 32 0.15 33 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.71 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.87 6 -0.57 7 -0.62 8 0.26 9 0.37 > 7 > 11 1 1 hydrophobe 1 28 hydrophobe 1 4 acceptor 1 5 cation 1 5 donor 3 3 6 10 cation 3 6 7 18 cation 5 3 4 10 11 14 rings 6 13 16 17 20 21 24 rings 6 19 22 23 25 26 27 rings 6 6 7 10 11 12 18 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 5 > 01804D9800000001 > 66.6079 > 56.1 > 102385 1 17691123055631574184 10299344 5 14764348240806814964 10319688 67 18270097094691592282 10429389 143 17022899047460314349 11007060 377 18201442492797969705 11089746 13 13334743431605933517 11135609 187 18410856512727712409 11135926 11 18410011010198801091 11136131 41 18188483550049005611 11991303 11 18113903817875311027 12592606 108 10447919569055215181 13540713 4 17913483829536883714 13617811 41 18408601466230559256 13911987 19 18409164390165568341 13914758 101 14418130703664193476 13968360 50 18187922841962543074 14190465 44 18338510958993094824 14674994 50 15266487586345752342 14765038 42 18059587841285463979 14767858 380 18412825776438719981 15131766 46 15938685050232603454 15183329 4 18410012147900872172 15461852 350 14418427589473848121 15849732 13 17894351090067717054 173720 79 18113893841367227130 18681886 176 18335414699367533553 19427546 20 18191876828174396150 21150785 3 18334294275153388524 21344244 181 17703800180182764622 21360443 126 18410013273440883390 21403212 168 11241965988608982617 21521721 280 18343021098900556873 22311459 1 18411981364746937224 23516275 137 16844472469864788687 23559900 14 18201717418551265352 23569917 315 18337394833963183370 23576562 1 18115593801664528988 249057 3 18335422413223508812 25019877 29 18413390925420925862 283562 15 18200037226706961753 3103668 31 18122908891285290807 3178227 256 18409741668382947793 34797466 226 17060620010634594776 4258327 124 18115322188639578748 484989 97 18267586995375971771 5207 217 18408041809872683153 5486654 2 18413110558730003074 550186 72 18336547101549465781 563151 97 18268435629358086777 5758199 1 18343306942249365115 6058803 2 17838052598822654187 > 561.11 22.21 3.25 1.23 14.95 3.51 0.38 -9.24 6.16 -1.87 0.11 -0.14 -0.27 -0.52 > 1186.508 > 322.6 > 2 5 10 $$$$