5469424 -OEChem-04192418003D 43 44 0 0 0 0 0 0 0999 V2000 -6.2670 -2.4219 -0.2225 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3460 -0.6110 0.1301 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4640 2.2333 -0.7432 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7324 1.7859 1.1982 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2944 -1.4840 -0.5571 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4610 0.7393 -0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7093 -0.6230 -0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5396 0.1398 -0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0193 -1.0829 -0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4865 1.6543 -0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0774 1.2257 -0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0628 -0.1741 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5658 0.0927 0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7963 1.1944 0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6225 1.0731 -0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9828 0.4799 -0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7822 0.7985 0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2362 0.6560 0.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 0.1433 0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6695 -1.2281 -0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6865 0.8961 0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9284 -1.7604 -0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9456 0.3641 0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0665 -0.9644 -0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2305 -3.1264 1.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9267 -1.3590 -0.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7795 -0.3497 -1.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2372 -0.6278 0.6248 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2949 2.7234 -0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9803 2.2713 -0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6047 1.9073 0.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0177 -0.5578 0.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2385 1.5571 1.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0154 -0.7356 -0.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8144 -1.8900 -0.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6086 1.9331 0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0101 -2.7980 -0.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8284 0.9892 0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3542 -1.5793 0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9592 -2.7128 1.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2258 -3.0849 1.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4852 -4.1721 0.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1911 -2.4133 -0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 25 1 0 0 0 0 2 12 1 0 0 0 0 2 39 1 0 0 0 0 3 15 2 0 0 0 0 4 17 2 0 0 0 0 5 24 1 0 0 0 0 5 43 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 12 2 0 0 0 0 10 14 2 0 0 0 0 10 29 1 0 0 0 0 11 16 2 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 13 18 1 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 16 32 1 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 22 1 0 0 0 0 20 35 1 0 0 0 0 21 23 2 0 0 0 0 21 36 1 0 0 0 0 22 24 2 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > 5469424 > 0.8 > 1 93 94 175 206 282 248 15 211 83 185 221 331 3 280 61 338 133 47 314 97 7 88 157 105 106 196 247 352 262 323 121 32 87 144 306 99 68 276 39 75 90 353 236 96 95 145 63 188 42 346 224 116 312 337 308 44 109 4 100 166 25 350 17 195 348 190 322 131 217 239 2 287 91 186 279 92 146 45 201 77 118 303 126 256 49 108 192 317 89 305 64 13 291 176 204 82 335 54 340 232 234 65 242 214 20 142 114 141 290 129 304 283 122 117 46 138 347 5 110 178 285 336 115 104 150 169 202 327 120 43 250 164 246 14 351 79 98 35 50 208 332 139 163 187 318 233 6 218 258 241 86 62 148 51 112 213 268 342 183 135 66 101 173 199 339 329 263 124 53 171 70 300 26 293 29 222 147 298 227 309 153 228 111 271 297 251 162 31 286 56 134 41 275 140 207 333 58 274 184 189 179 149 174 113 181 265 321 319 76 284 165 311 193 132 119 167 320 48 230 212 137 269 197 310 107 9 154 215 123 237 40 210 354 125 11 299 330 334 252 235 59 292 84 136 81 102 36 155 249 343 288 74 296 231 253 301 85 180 128 255 243 191 266 259 260 302 151 52 182 161 12 73 289 223 156 177 130 345 225 78 344 143 71 67 33 316 307 158 168 324 261 219 57 341 30 55 194 60 216 272 264 203 72 294 22 172 21 326 278 127 16 257 267 23 349 273 229 254 24 28 240 315 170 226 270 198 244 328 159 10 220 27 281 200 37 325 313 245 34 80 18 277 103 19 160 69 205 152 295 209 38 8 238 > 38 1 -0.36 10 -0.15 11 -0.18 12 0.08 13 0.03 14 -0.15 15 0.49 16 -0.14 17 0.49 18 -0.18 19 -0.14 2 -0.53 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 0.28 26 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.45 4 -0.57 43 0.45 5 -0.53 6 0.03 7 -0.15 8 0.12 9 0.08 > 7 > 8 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 donor 1 8 anion 6 13 20 21 22 23 24 rings 6 6 7 9 10 12 14 rings > 25 > 0 > 0 > 2 > 0 > 0 > 1 > 79 > 005374F000000001 > 76.5263 > 40.597 > 10087517 78 11167946861996365539 10299344 5 18409167701458746348 11315181 36 18413108364687887385 11524674 6 16917063373916809495 11991303 11 14562540603974350216 12091667 2 16877941621056883685 13533116 47 12319467563251893372 1361 4 18262515893109104434 13673619 4 18412542106987435072 13685833 64 18272087193388951208 13885169 127 18412825750838032881 13914758 101 10519989270626471724 13968360 50 13912314664900094856 14118638 360 15502647158012379860 14142895 15 18261396715395565100 14178184 131 18059009617928009823 14251764 18 17988922275484972564 14251764 46 16732704935104251665 14344974 204 18128536166453622103 14556957 393 15140966101989530863 14598715 104 8430316792500137550 14729087 3 9727636102725787655 14933364 13 18341891887927720144 15183329 4 16805321098112680914 15352257 5 18411136926620946110 15419008 91 18265592382161990484 15510794 2 18344143695988052446 15716309 27 18202561787008258797 18335252 98 18412262831692739332 18608769 82 18411416211111296094 18643901 69 18261112958740901405 19301679 30 16844739608535102036 19841028 212 18266458707990006778 20157964 124 12035727588335125728 20281389 69 10519990365589969707 21150785 3 16081088173337582414 21267235 1 18410012134757637093 21360443 120 17022900134118844955 21623969 137 17917996066248664174 21781051 124 18130518491744823334 23081809 10 15936678273170027048 232437 2 18342738525430316583 23424782 7 18408602595980381696 23559900 14 18192144014248665001 246663 6 18413390925768662100 249057 3 16081095895920895724 3178227 256 17418092135613120240 33532 11 18412542081591781446 4107672 100 18041273254300221781 444735 82 9583221861190529346 4625314 4 18334292067561525069 5385378 56 13182749126010391772 54039377 194 17967540103926502331 58083652 198 16200142214324871961 5937810 71 12035714394064009927 5969126 39 16588015801874321301 636775 8 18342464712649025062 67123 10 18410011044774654948 999808 66 18413109480814823391 > 485.14 30.88 2.23 0.78 20.7 1.32 -0.08 14.5 0.9 -3.08 -0.23 0.08 0.02 1.72 > 1029.195 > 270.4 > 2 5 10 $$$$