1287749 -OEChem-05042409093D 48 50 0 0 0 0 0 0 0999 V2000 -2.0798 0.3283 1.1711 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8094 -2.0094 -0.2529 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9987 -1.5206 1.0592 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0743 1.8104 -0.7706 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5622 -1.1821 0.0762 O 0 5 0 0 0 0 0 0 0 0 0 0 8.8659 0.8995 0.1110 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6053 0.2112 0.1184 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6400 -0.3323 0.0350 N 0 3 0 0 0 0 0 0 0 0 0 0 1.3731 0.9083 0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9644 0.9487 0.6981 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2487 0.2618 0.6501 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7087 -0.1687 0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3331 0.7467 0.6329 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9389 -0.2931 -0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3186 -0.4052 0.6547 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3217 2.2207 -0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8516 0.6715 -0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0343 2.2717 0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1087 2.9077 -0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6027 -1.2154 0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0460 1.0877 -0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2560 0.1465 -0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9031 -0.9941 -0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6645 -1.6580 -0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2988 -0.7787 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3465 1.3090 -0.7351 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2749 0.2681 -0.7258 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7074 -2.5832 -0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0245 -2.1436 -0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1214 -1.7136 -0.7294 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2979 -0.7690 0.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2244 1.0479 -0.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7164 1.5606 1.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5502 -0.7295 0.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1594 2.7819 -0.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9522 2.8504 0.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3278 -2.2034 0.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0546 3.9400 -0.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3579 1.9248 -0.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4540 1.2136 -0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6607 -2.0468 -0.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6357 2.2921 -1.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2671 0.5093 -1.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4948 -3.6457 -0.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8112 -2.8931 -0.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1111 -1.4314 -1.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6168 -0.9629 -0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7092 -2.6340 -0.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 23 1 0 0 0 0 2 30 1 0 0 0 0 3 15 2 0 0 0 0 4 17 2 0 0 0 0 5 8 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 7 34 1 0 0 0 0 8 25 1 0 0 0 0 9 11 2 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 18 2 0 0 0 0 11 31 1 0 0 0 0 12 15 1 0 0 0 0 12 20 2 0 0 0 0 12 21 1 0 0 0 0 13 15 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 17 1 0 0 0 0 14 22 2 0 0 0 0 14 24 1 0 0 0 0 16 19 2 0 0 0 0 16 35 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 38 1 0 0 0 0 20 23 1 0 0 0 0 20 37 1 0 0 0 0 21 26 2 0 0 0 0 21 39 1 0 0 0 0 22 25 1 0 0 0 0 22 40 1 0 0 0 0 23 27 2 0 0 0 0 24 28 2 0 0 0 0 24 41 1 0 0 0 0 25 29 2 0 0 0 0 26 27 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 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 30 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 M CHG 2 5 -1 8 1 M END > 1287749 > 1.2 > 3 241 308 216 280 46 278 231 155 312 22 161 73 140 333 9 196 178 64 171 17 66 122 205 49 291 166 192 54 52 51 323 12 154 119 137 86 32 243 29 184 290 133 299 70 13 124 214 288 76 257 199 75 101 247 126 306 145 30 141 279 142 125 208 65 82 173 212 186 36 197 337 303 244 91 159 223 117 153 135 200 182 193 251 143 282 305 118 220 336 222 139 163 150 60 201 327 43 270 297 157 314 188 152 218 83 175 84 269 210 77 151 260 16 189 1 100 85 267 207 245 332 262 295 165 87 94 72 211 268 147 19 106 310 234 120 24 233 35 18 298 114 39 217 294 191 149 315 202 130 31 53 271 96 115 246 110 158 111 23 45 307 289 62 181 185 261 235 42 27 146 301 109 215 293 272 107 194 38 167 89 56 319 112 20 292 169 21 104 313 108 28 98 132 172 48 286 92 90 302 11 187 44 127 40 8 176 321 26 221 331 4 195 148 204 67 78 7 335 296 10 129 102 274 206 170 121 164 113 25 37 55 134 131 14 229 228 57 190 236 219 177 5 15 237 74 69 259 97 99 242 276 180 71 79 33 239 213 168 50 128 6 160 198 88 93 61 116 324 179 309 59 330 123 105 238 81 136 264 256 227 273 287 230 2 266 300 95 252 322 68 254 311 265 277 258 138 203 156 263 103 162 317 224 34 318 58 144 41 304 316 325 255 80 209 174 183 63 285 328 326 320 249 275 334 248 226 225 329 232 253 250 47 240 284 281 283 > 43 1 -0.36 10 0.08 11 -0.15 12 0.09 13 0.34 14 0.09 15 0.42 16 -0.15 17 0.54 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 0.13 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.28 31 0.15 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.52 6 -0.52 7 -0.55 8 0.91 9 0.12 > 9 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 7 donor 6 12 20 21 23 26 27 rings 6 14 22 24 25 28 29 rings 6 9 10 11 16 18 19 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0013A64500000003 > 112.7951 > 55.914 > 10 15 11240000049128581669 10162869 55 18409449198559250548 10391435 84 18408602595732559826 106641 1 12895351101450625545 10670039 82 17022896840633081685 11135609 127 17822580520927731596 11135609 99 18059573650375719311 11386260 185 17240768427423664637 11408170 108 17560811982666159206 11410812 94 16805598119366886684 12082328 90 18412542099067037093 12202916 173 18408045096077390754 12539765 74 11241974754695354320 12592606 108 18410855469240517815 12643181 29 18113621196569230475 12645989 146 18409729608558041389 12664476 115 8790886259457770030 13383668 1 17677323919824086898 13811026 1 18335422382578164163 13885169 127 18409449146560979773 14849402 71 9294992575559454031 15183329 4 17967248685599413009 15198563 99 16950562121349494572 15320294 125 17561078138090059341 15326923 82 18335419093667541004 15399244 38 17988639683717396655 15510794 2 18186524336634264507 155225 1 11386359345280510343 15690457 1 18202563981704976342 15706992 2 8502373364799520047 16126227 98 9150878477961653529 16992610 120 10519700142509033712 18603816 31 17846207887378339399 19301676 85 18261398806101081571 19611394 137 11743255360172600269 19841028 212 18264768771033499082 20105231 36 17774731845483104494 2026 5 18342740676782482831 20721686 124 12252177460296076216 21033648 29 8717958926611246878 21130935 74 17986395491128723578 212700 22 18410854360680883423 21585482 111 9367085349822554043 21792961 116 17894635851243132977 22224240 67 11527946751412462349 232437 2 18412545405722317262 23389318 12 18336555975679055228 23559900 14 18338795741057927569 23576562 1 16806459183306011495 249057 3 16443070516557160173 3004659 81 18040997340757013176 3092352 35 12468359063729054521 335352 9 18260831518055337422 474113 269 17023174974188364418 54039377 194 18342455959457981943 5758199 1 10087641498870570885 59682541 35 16917345939878515786 6009941 240 17458350761837460499 6126387 218 18341613689905587625 6438161 24 18412544327563966287 6698420 124 8790876385459546364 67123 10 18412825789555496310 9689198 14 7997969085399880329 9953998 17 11815895665951990973 9962374 69 18200867473875611213 > 572.21 34.23 2.51 0.83 8.01 0.22 -0.05 -21.27 6.42 -0.48 0.31 0.71 0.02 0.05 > 1242.052 > 311.5 > 2 5 10 $$$$