51051580 -OEChem-04272401033D 61 64 0 0 0 0 0 0 0999 V2000 0.0736 5.9190 -0.3256 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.4453 -1.1062 2.4794 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4585 -3.4652 -1.3958 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7686 3.1714 -0.4417 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3915 -2.1643 0.8199 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9381 -0.1825 0.9709 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9052 -2.2902 0.5398 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7440 -0.9538 -1.0489 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6489 -0.2728 -0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4851 -1.3906 -1.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9671 -3.3332 0.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0535 -1.1847 1.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1369 0.9959 1.8147 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5781 -2.4761 -0.6761 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4595 -2.9287 0.7121 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5270 0.7383 -0.6913 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3929 2.1916 1.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1769 -1.5010 -2.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2165 0.6304 -1.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8924 -2.6133 -0.5758 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3522 -2.8685 1.7823 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0415 -0.4892 -2.7052 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1106 -2.1773 0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0057 2.1440 1.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0887 3.3502 0.9489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2179 -2.2378 -0.7936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6777 -2.4928 1.5645 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0582 -0.4599 -1.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4923 -1.7847 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3744 0.8713 -0.7238 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3142 3.2552 0.6737 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3975 4.4613 0.4662 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0101 4.4137 0.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4066 1.9782 -1.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9155 4.2523 -0.7928 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1356 -3.5444 2.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1612 -4.2712 0.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2102 1.1826 1.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7736 0.7967 2.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7544 1.6141 -0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0548 -2.3684 -2.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8984 1.4182 -2.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2176 -2.6686 -1.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0295 -3.1101 2.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5783 -0.5762 -3.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4436 1.2549 1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1658 3.4182 1.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5202 -2.0330 -1.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3561 -2.4474 2.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8056 -1.2055 -1.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0918 -0.3586 -2.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3972 1.1758 -0.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3578 0.7588 0.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7669 3.2022 0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9540 5.3583 0.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9754 -0.6148 -1.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3792 1.7108 -0.8529 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4549 2.1439 -2.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8795 4.0284 -0.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9858 4.4646 -1.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2376 5.1388 -0.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 12 2 0 0 0 0 3 14 2 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 29 2 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 8 56 1 0 0 0 0 9 10 1 0 0 0 0 9 16 2 0 0 0 0 10 14 1 0 0 0 0 10 18 2 0 0 0 0 11 15 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 13 17 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 19 1 0 0 0 0 16 40 1 0 0 0 0 17 24 2 0 0 0 0 17 25 1 0 0 0 0 18 22 1 0 0 0 0 18 41 1 0 0 0 0 19 22 2 0 0 0 0 19 42 1 0 0 0 0 20 26 1 0 0 0 0 20 43 1 0 0 0 0 21 27 2 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 23 29 1 0 0 0 0 24 31 1 0 0 0 0 24 46 1 0 0 0 0 25 32 2 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 30 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 30 34 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 33 2 0 0 0 0 31 54 1 0 0 0 0 32 33 1 0 0 0 0 32 55 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 M END > 51051580 > 1 > 1 116 25 223 107 226 206 165 59 174 209 98 17 119 84 118 159 211 151 77 41 182 173 111 195 167 199 188 196 155 122 166 218 185 225 86 130 150 95 64 91 169 183 45 162 222 39 220 143 160 96 89 78 74 212 88 104 103 117 106 62 200 210 135 43 55 112 175 172 76 224 54 171 109 204 11 94 197 205 227 123 102 144 83 136 139 34 101 156 68 115 141 36 33 153 87 145 140 201 22 99 230 100 180 152 113 221 198 42 47 147 148 191 157 80 154 216 229 72 61 161 213 202 163 177 73 194 58 120 125 40 38 208 79 129 193 24 128 207 28 137 31 65 82 124 189 134 46 214 71 53 178 35 92 30 20 203 126 132 69 186 179 70 66 97 23 4 114 146 12 15 60 228 21 187 90 18 81 8 121 184 29 217 67 63 51 142 27 52 168 6 149 19 14 133 85 44 164 37 131 7 181 75 32 49 48 138 2 219 110 108 5 13 57 105 3 176 127 158 9 26 93 50 190 10 192 56 215 16 170 > 47 1 -0.11 10 0.09 11 0.44 12 0.69 13 0.44 14 0.54 15 -0.14 16 -0.15 17 -0.14 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.09 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.3 29 0.54 3 -0.57 31 -0.15 32 -0.15 33 0.11 34 0.28 35 0.28 4 -0.56 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 54 0.15 55 0.15 56 0.37 6 -0.48 7 -0.42 8 -0.73 9 0.12 > 10 > 10 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 6 15 20 21 23 26 27 rings 6 17 24 25 31 32 33 rings 6 6 7 9 10 12 14 rings 6 9 10 16 18 19 22 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 030AFC3C00000001 > 92.0424 > 50.772 > 10256941 240 15399039438318536065 10556698 54 18410846647541378909 11513181 2 17838334442728780388 11828042 226 18048868608486680605 12422481 6 17694203875367321264 13627167 48 18337966700204627961 13944108 23 18335697200619725957 14347329 18 17967537873825885543 14537116 161 18270109112226175381 15001296 14 18337099155919300529 15210252 30 18337122275469330548 15238133 3 18260537931666998106 15320291 9 17832132089733097285 15320467 1 18120361323534212889 15406563 228 17252586781726189588 16988056 13 18270403905369170916 18365409 1 17474671646716320254 20764821 26 17976527322334272121 21388113 180 18193830668689017985 21857420 4 18411704296570560236 21860390 5 18057327403960054902 21987440 362 17760364787912970884 22019808 48 16830655744794527705 24941158 1 16557881537920280952 325973 47 18192421099362773225 3552219 110 17387944562468054442 4066623 53 18270400473848459598 437795 70 18271814479913585181 46194498 28 17839474615044796038 5081480 168 17912677822994229382 508180 173 18342182150027457411 53794403 172 17906457980073370563 5776283 40 18264498441095826052 > 687.81 12.96 7.51 2.07 18.77 10.85 0.29 2.4 7.93 1.69 -0.76 -2.13 -0.93 3.37 > 1468.082 > 389.2 > 2 5 10 $$$$