5307498 -OEChem-05062403063D 45 48 0 0 0 0 0 0 0999 V2000 -7.9437 -0.0007 -0.1535 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4672 1.0817 -2.1004 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8608 3.1260 -0.4770 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2983 -1.4902 0.5419 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0477 1.0336 0.0048 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6300 -0.8344 -1.1080 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8976 -0.1702 -0.7726 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8829 -0.1103 -0.9103 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8365 -1.9767 -0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0886 -2.2063 0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6495 0.0953 -1.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1968 -1.2710 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6914 -0.6220 -1.6986 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9729 0.7875 -1.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1910 -2.8991 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3141 -3.3250 1.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9943 1.8833 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5357 0.2086 -0.7608 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0314 -4.0133 0.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2839 -4.2261 1.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1241 1.8565 1.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9837 0.4452 -0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0676 3.2128 1.7595 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9067 3.9451 0.6064 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2625 -0.0036 -0.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7577 1.4254 0.7364 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3466 0.5436 0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8415 1.9726 1.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1359 1.5317 1.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5840 -0.0317 -2.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1566 -1.5593 -2.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8638 1.2181 -2.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9407 0.2725 -1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1979 -2.7839 -0.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2862 -3.5101 1.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7780 -4.7103 0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4584 -5.0904 1.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2462 0.9915 1.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1259 -0.8209 -1.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1359 3.6071 2.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8130 5.0010 0.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4227 -0.7743 -1.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7891 1.8190 1.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6789 2.7421 2.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9709 1.9671 1.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 11 2 0 0 0 0 3 17 1 0 0 0 0 3 24 1 0 0 0 0 4 12 2 0 0 0 0 5 18 2 0 0 0 0 6 9 1 0 0 0 0 6 11 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 18 1 0 0 0 0 8 22 1 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 10 12 1 0 0 0 0 10 16 2 0 0 0 0 13 18 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 17 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 19 1 0 0 0 0 15 34 1 0 0 0 0 16 20 1 0 0 0 0 16 35 1 0 0 0 0 17 21 2 0 0 0 0 19 20 2 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 23 1 0 0 0 0 21 38 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 24 2 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 27 1 0 0 0 0 25 42 1 0 0 0 0 26 28 2 0 0 0 0 26 43 1 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 M END > 5307498 > 0.8 > 5 276 73 184 60 127 105 268 222 309 194 216 302 261 195 178 221 230 193 77 190 227 300 149 296 29 305 270 297 88 137 235 152 117 188 266 283 166 275 181 212 277 263 239 142 224 128 143 265 186 84 256 306 282 286 161 284 139 24 116 129 35 138 136 199 249 260 238 63 118 85 308 307 145 287 146 226 58 21 211 19 272 43 274 291 292 110 163 177 147 290 81 225 236 30 250 197 61 112 182 57 96 301 180 213 218 294 104 202 278 157 192 257 185 285 273 111 246 299 209 303 91 172 229 269 16 279 44 214 169 234 154 122 293 289 170 203 264 66 32 18 79 220 233 151 215 95 48 87 281 141 217 280 232 243 120 255 271 189 168 219 59 210 56 223 80 28 144 47 200 245 100 49 121 135 115 167 155 237 46 109 240 207 248 126 124 76 288 62 175 262 295 11 304 132 231 164 158 108 93 113 83 125 140 160 191 130 101 267 171 156 114 68 41 176 33 298 183 259 17 123 198 97 134 205 251 187 13 131 51 102 258 78 133 173 50 74 90 204 26 208 6 22 174 45 201 86 70 71 53 7 228 14 253 254 20 75 179 119 1 242 67 23 206 244 34 107 82 162 103 36 89 38 31 252 99 9 72 98 15 148 42 106 165 65 55 25 3 37 94 54 150 12 52 39 2 69 92 241 4 27 64 8 153 196 247 10 159 40 > 41 1 -0.18 10 0.09 11 0.69 12 0.54 13 0.36 14 0.48 15 -0.15 16 -0.15 17 -0.04 18 0.57 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.12 23 -0.15 24 -0.01 25 -0.15 26 -0.15 27 0.18 28 -0.15 29 -0.15 3 -0.28 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.37 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.57 6 -0.48 7 -0.42 8 -0.55 9 0.12 > 6 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 5 3 17 21 23 24 rings 6 22 25 26 27 28 29 rings 6 6 7 9 10 11 12 rings 6 9 10 15 16 19 20 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0050FC6A00000005 > 74.7595 > 45.698 > 10165383 225 18187372047615200812 10816530 23 18044663241705704272 1100329 8 18409724059080921818 11070050 100 18408602578082971256 12107183 9 17328026469753140873 12422481 6 17385996304102413363 12596602 18 18273217478821231027 12633257 1 18118092953857506088 13140716 1 18260817242349540674 13533116 47 18262803960997095179 13583140 156 18119799223503801117 1361 2 18409730707294852345 13692114 37 18339920519240191158 13835254 42 17689439708147396482 13955234 65 18335136436725641139 14565420 104 18410852192032680625 146900 427 18411984637569824515 14705955 166 17474373051978850056 14739800 52 18272928315399685545 14849402 71 18410576172002149824 14955137 171 18124033430114235606 15142526 21 18340766060681705561 15475509 84 17616814336448814888 19319366 153 18341604928293590271 19377110 9 18270690762604242979 19438510 23 17773585208503361728 1979834 28 17967536765945648677 20511986 3 18409157810935229583 21049683 118 18266441286763014234 23559900 14 17895209761573375847 23845131 108 18261673774159536203 3178227 256 18188211996962939898 34797466 226 17060350630180256053 392239 28 18412547638799395603 4173938 306 17677033742963338167 4340502 62 18408886269547740423 437795 163 18268423728637127983 46194498 28 11023816258950211155 5104073 3 18334853952420988467 5372103 7 14404040583257134144 57527573 199 17558241445551776576 653340 110 18119535589510391163 67856867 119 18338798906247760097 7288768 16 18197207264381820456 9658208 31 18264221373150816750 9777508 108 18119814857147938770 9849439 229 18192432089703905908 > 560.26 14.37 4.9 1.53 29.37 2.29 -0.11 -11.36 3.16 -7.63 2.97 -0.64 -0.28 -0.66 > 1224.57 > 303.3 > 2 5 10 $$$$