20853684 -OEChem-04232406363D 45 47 0 0 0 0 0 0 0999 V2000 -7.0271 -2.6439 -1.7474 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.7126 0.9983 -3.0449 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1424 2.4283 0.5383 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8781 0.3290 -0.3979 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5341 -1.8661 -0.1331 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9373 -0.1880 1.4922 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3853 0.2450 0.3774 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6168 -0.3201 1.0488 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4011 1.0069 1.7468 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8668 0.9458 1.3547 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3803 -2.3138 0.5996 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3390 -0.4266 1.8236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0580 -1.0503 0.9388 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0929 -0.3075 0.8573 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2810 -0.0880 0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7225 0.1493 -0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3610 -0.7246 0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5647 1.2442 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7667 -0.1312 0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1549 -1.0516 -0.6203 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8782 1.1352 -0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4684 -1.1606 -1.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6628 0.3484 -1.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0202 -0.4207 0.8205 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3300 -0.0671 -0.9896 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8124 0.5386 -1.7909 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1698 -0.2307 0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0659 0.2489 -1.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5735 3.3730 -0.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4549 -1.4753 2.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5801 0.1964 2.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1389 1.1497 0.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7773 -0.6711 1.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5495 -1.9399 -0.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3104 -2.7013 0.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3003 -2.9445 0.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5554 1.9825 -0.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7300 0.5951 -1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1162 -0.7949 1.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3562 -0.1374 -1.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1459 -0.4561 0.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9607 0.3968 -1.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3191 3.6961 -1.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7039 2.9489 -0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2490 4.2445 0.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 26 1 0 0 0 0 3 18 1 0 0 0 0 3 29 1 0 0 0 0 4 15 2 0 0 0 0 5 17 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 16 1 0 0 0 0 7 17 1 0 0 0 0 7 32 1 0 0 0 0 8 15 1 0 0 0 0 8 19 1 0 0 0 0 8 33 1 0 0 0 0 9 10 2 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 15 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 14 2 0 0 0 0 14 17 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 18 21 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 22 2 0 0 0 0 20 34 1 0 0 0 0 21 25 2 0 0 0 0 21 37 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 23 38 1 0 0 0 0 24 27 2 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 27 41 1 0 0 0 0 28 42 1 0 0 0 0 29 43 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 M END > 20853684 > 1 > 1 215 98 281 209 292 170 283 276 267 180 271 122 137 112 177 310 133 244 135 253 230 126 295 258 221 8 176 249 218 100 213 300 184 148 162 298 50 217 214 171 305 202 109 157 247 123 168 238 297 172 131 86 303 35 103 273 266 115 233 97 231 161 169 165 151 130 219 263 46 139 211 38 194 91 54 83 293 284 227 155 234 173 71 232 129 95 178 182 15 280 257 84 150 75 239 127 251 78 29 94 229 140 85 124 224 52 299 132 265 196 36 30 121 41 192 101 289 10 113 82 152 274 81 107 262 106 245 186 197 311 304 254 79 190 99 39 226 141 248 56 187 282 110 40 175 222 203 57 308 188 65 104 16 242 117 160 286 2 294 307 200 136 154 208 264 212 59 285 61 246 32 216 288 166 17 25 237 268 72 309 252 195 220 207 43 28 37 270 93 128 167 312 76 269 102 20 225 277 163 261 31 48 63 64 236 243 120 142 22 228 296 125 259 60 14 77 88 134 223 199 159 301 118 119 18 49 69 51 287 89 26 19 240 42 24 73 272 111 53 279 302 68 114 47 275 185 62 23 6 191 164 235 144 21 12 33 153 138 87 205 290 174 158 201 291 3 96 256 90 13 183 146 250 306 204 210 70 206 145 92 9 260 67 156 44 193 66 241 27 198 149 45 278 255 147 80 116 179 108 11 143 7 189 105 34 58 4 55 74 181 5 > 40 1 -0.18 10 -0.23 11 -0.88 12 0.32 13 -0.07 14 0.14 15 0.57 16 0.12 17 0.72 18 0.08 19 0.12 2 -0.19 20 -0.15 21 -0.15 22 0.18 23 -0.15 24 -0.15 25 -0.15 26 0.19 27 -0.15 28 -0.15 29 0.28 3 -0.36 32 0.37 33 0.37 34 0.15 35 0.4 36 0.4 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 -0.57 6 0.31 7 -0.55 8 -0.55 9 -0.42 > 8 > 10 1 11 cation 1 11 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 donor 5 6 9 10 13 14 rings 6 16 18 20 21 22 25 rings 6 19 23 24 26 27 28 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 14 > 013E33B400000001 > 81.9988 > 50.747 > 10 15 13406793328782866216 10391435 84 15697704996368055646 106641 1 10809348832081942650 10670039 82 18409442575440228485 11135609 127 18188772877396317316 11315181 36 17313103056412159403 11315621 246 18130493237442656719 11646440 116 14273459176238204302 12082328 90 18343861104399031383 13540713 4 17983850365822042914 13540713 5 17983580697810655722 13668630 136 16917066680957184911 13673619 4 15267344015936115098 13685833 64 15482672390199525570 13782708 43 15626226780179521378 14202776 33 18187640263780429589 14856354 85 18410291445920124495 15183329 4 18334576841262691536 15276724 80 17240478087987414796 15419008 91 17274521171143723632 15510800 12 15697733591874775254 1577012 14 18187640276274369403 17134984 74 17275107224390926366 18335252 114 17312816096345460958 18603816 31 13758062027013479421 20105231 36 18131069385852248935 2026 5 16343705434921522519 21150785 3 18260264157550564699 21267235 1 18130781309536554411 22224240 67 13479133501282431528 23081809 10 18260258616657534179 23522609 53 18189623747975238345 23559900 14 15625643025019962131 23576562 1 18117281565166695788 2838139 119 17458347429143168612 328310 630 17240493510750737460 4169191 19 17095243605142054109 44555599 121 17676494947500126308 445580 37 18411139113038673353 44880568 143 17846786187191968312 5104073 3 11531020972869737680 5219985 9 12031785868465428738 5364581 5 12180431066312642975 58902169 19 18040433326353498190 5911458 16 17894636924436733252 59682541 35 13912330075284579697 5969126 39 15123791747358669032 9689198 14 14273738469218554020 999808 66 15985105232333863517 > 543.91 27 2.1 1.76 21.3 0.62 -0.7 -0.3 -15.5 -6.21 -0.48 2.99 0.04 -2.01 > 1164.757 > 301.2 > 2 5 10 $$$$