4488562 -OEChem-05221306173D 49 51 0 0 0 0 0 0 0999 V2000 0.0110 3.8580 2.6237 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0150 5.8994 0.1126 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5313 -0.4470 -2.1069 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5353 -0.4394 -2.1062 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1973 -0.6613 -0.2209 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2016 -0.6591 -0.2210 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0016 -0.0436 -0.7749 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0018 1.4535 -0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3703 -0.8097 -0.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3753 -0.8039 -0.9444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5017 -1.4370 -0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5084 -1.4292 -0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0046 1.9260 0.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0026 2.3089 -1.6204 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3921 -0.6523 0.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3960 -0.6427 0.4905 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0086 3.3033 0.9862 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0062 3.6862 -1.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6235 -2.8121 -0.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6337 -2.8037 -0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0093 4.1834 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4470 -1.2662 1.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4516 -1.2547 1.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2627 0.8351 0.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2627 0.8441 0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6785 -3.4260 0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6893 -3.4156 0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5903 -2.6530 1.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5981 -2.6412 1.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0017 -0.2413 -1.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1665 -0.9707 0.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1710 -0.9692 0.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0038 1.2371 1.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0004 1.9335 -2.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0069 4.3575 -2.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9174 -3.4202 -0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9296 -3.4129 -0.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1661 -0.6794 1.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1686 -0.6667 1.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0929 1.2928 1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2655 1.2666 -0.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3370 1.1167 1.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0916 1.3035 1.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3363 1.1228 1.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2645 1.2768 -0.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7900 -4.5058 0.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8035 -4.4951 0.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4116 -3.1311 1.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4198 -3.1179 1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 21 1 0 0 0 0 3 9 2 0 0 0 0 4 10 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 30 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 11 19 2 0 0 0 0 12 16 1 0 0 0 0 12 20 2 0 0 0 0 13 17 1 0 0 0 0 13 33 1 0 0 0 0 14 18 2 0 0 0 0 14 34 1 0 0 0 0 15 22 2 0 0 0 0 15 24 1 0 0 0 0 16 23 2 0 0 0 0 16 25 1 0 0 0 0 17 21 2 0 0 0 0 18 21 1 0 0 0 0 18 35 1 0 0 0 0 19 26 1 0 0 0 0 19 36 1 0 0 0 0 20 27 1 0 0 0 0 20 37 1 0 0 0 0 22 28 1 0 0 0 0 22 38 1 0 0 0 0 23 29 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 28 2 0 0 0 0 26 46 1 0 0 0 0 27 29 2 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 M END > 4488562 > 0.8 > 1 211 225 152 153 249 139 154 143 190 122 208 161 177 169 214 231 92 219 237 200 194 137 242 250 112 187 221 204 144 245 69 100 258 257 141 75 216 222 246 170 124 213 71 135 195 235 248 230 119 156 115 193 121 259 146 227 58 205 149 217 104 202 239 50 255 192 234 223 224 131 203 49 160 233 86 127 126 212 125 241 142 95 207 67 218 232 196 254 133 180 85 117 74 252 189 163 260 184 228 188 54 220 148 256 175 145 2 178 81 240 251 243 101 236 247 140 52 150 253 215 53 99 38 199 206 244 84 118 57 5 63 77 90 102 167 226 66 82 97 89 157 162 48 72 173 98 201 6 105 172 80 30 174 166 51 73 164 31 185 91 111 165 15 83 176 40 4 229 191 55 171 20 110 182 129 168 78 3 116 34 147 62 123 107 134 186 37 136 39 33 13 29 179 181 183 159 138 21 76 42 35 68 158 87 8 103 151 79 23 132 43 27 41 94 32 198 7 238 197 128 93 28 25 114 120 26 130 209 56 96 64 106 109 19 108 210 9 70 113 36 22 24 155 65 12 11 14 60 47 16 46 61 18 88 45 17 10 59 44 > 42 1 -0.18 10 0.54 11 0.09 12 0.09 13 -0.15 14 -0.15 15 -0.14 16 -0.14 17 0.18 18 -0.15 19 -0.15 2 -0.18 20 -0.15 21 0.18 22 -0.15 23 -0.15 24 0.14 25 0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 31 0.37 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 6 -0.73 7 0.74 8 -0.14 9 0.54 > 7 > 7 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 6 11 15 19 22 26 28 rings 6 12 16 20 23 27 29 rings 6 8 13 14 17 18 21 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 00447D7200000001 > 81.1202 > 35.554 > 10074138 170 18051405171912866409 10258939 38 17313931044054693484 11456790 92 18340500993745928937 12107183 9 18339093627125242651 12342043 65 17677337259512388571 12788726 201 18191605076597026598 13004483 165 18339642248081248874 13692114 37 17689162206047115401 13955234 65 17976831109644590113 14068700 675 18187366506928397566 14955137 171 17987254384954064277 15042514 8 18265054630817494349 15131766 46 15911320323030790538 15163728 17 10447936091672771779 15347590 135 18263064622963282210 15878777 1 15475884236947741333 15927050 60 17259910040616692324 15950262 2 14832461006737750448 17492 89 18263640676614437762 17868525 174 18339931510630551105 17980427 23 17274818108223693173 1813 80 18411991277193612565 18785283 64 17977384163671952185 19315092 285 17169242920420950448 19319366 153 17405148912322153117 20600515 1 18271254824263272765 20775438 99 12615321007320302899 21033648 29 16558762165625797747 21304303 282 17615664264144309980 21344244 78 17845946224885058059 21796203 349 18047784699118959650 23366157 5 18049728713360090941 23845131 108 17329712016103721329 3380486 145 18056165129727373404 3552219 110 18130521807417280352 3886686 26 17400919696544181938 4409770 3 17971747771242776213 463206 1 18186804720178638011 5219985 13 10087639286403595275 79837 15 17548981057441970920 9841814 1 18197794382005239039 9962374 69 18194679500726159507 9981440 41 16981773833932087062 > 578.85 11.78 6.73 1.66 0.11 9.65 -0.06 -18.64 -4.88 -0.07 -1.54 0 1.07 0 > 1232.771 > 323.5 > 2 5 10 $$$$