76028085 -OEChem-03282421043D 49 52 0 1 0 0 0 0 0999 V2000 -3.0516 0.9501 -1.5420 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2214 -2.1773 1.0022 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2311 0.5226 -2.9169 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9749 1.9039 -0.9580 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7611 0.2426 -1.2341 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4267 -1.7625 0.5928 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4307 1.4918 -1.3324 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7562 -2.8998 -0.3673 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0566 0.3020 -0.5583 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4632 -1.1243 -0.1948 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1155 0.9416 -1.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8120 -1.1319 0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4821 0.9395 -0.7745 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8922 -0.4613 -0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6884 -0.2544 -0.3575 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0841 -1.4909 0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0816 0.8493 0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9314 1.6684 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5551 1.0371 1.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4710 2.6754 0.7959 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0156 2.0443 2.5928 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9975 2.8634 2.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0802 -0.5104 -0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4305 -0.4520 0.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7543 -1.7476 -1.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4439 -1.6161 1.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1020 -2.8038 0.9361 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9762 0.9210 0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5552 -1.7321 -1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8328 1.9730 -1.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1887 0.3972 -2.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1128 -2.1614 0.7569 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7243 -0.6119 1.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4507 1.6066 0.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2389 1.3420 -1.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0933 -1.0809 -1.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8269 -0.4057 0.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8371 -0.3707 -2.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 -0.6383 -1.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6789 -2.5835 1.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 0.4246 2.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2472 3.3366 0.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7457 1.1786 -2.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3864 2.1929 3.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4143 3.6505 2.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6979 0.4880 1.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4645 -1.8641 -2.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7132 -1.5943 2.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0962 -3.7395 1.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 1 23 1 0 0 0 0 2 16 2 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 5 38 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 6 40 1 0 0 0 0 7 18 1 0 0 0 0 7 43 1 0 0 0 0 8 25 1 0 0 0 0 8 27 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 19 41 1 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 21 22 2 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > 76028085 > 1 > 2 46 84 433 495 266 13 61 273 272 82 327 417 292 196 259 405 132 543 245 326 75 11 175 185 497 258 317 142 414 73 401 518 233 172 213 161 24 215 480 62 278 496 506 457 209 190 512 92 413 254 283 225 390 188 265 68 398 16 554 486 490 230 275 288 441 153 189 180 376 484 29 36 527 342 20 212 6 51 308 370 299 35 52 148 80 98 371 235 411 357 107 45 47 546 539 25 425 350 134 248 110 220 503 473 56 174 12 551 459 296 206 26 306 37 253 474 295 72 64 21 93 131 23 531 207 226 208 40 123 552 9 48 103 197 136 285 321 354 144 205 133 461 3 18 143 31 168 116 442 204 303 33 201 5 4 127 94 120 309 101 211 344 368 271 8 158 214 179 430 243 287 293 301 65 7 1 57 111 54 58 356 53 345 446 105 126 349 203 163 130 538 41 97 55 86 19 173 509 137 34 79 10 > 34 1 1.45 10 0.3 15 0.47 16 0.57 17 -0.14 18 0.2 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.01 24 -0.15 25 0.16 26 -0.15 27 0.16 3 -0.65 38 0.36 4 -0.65 40 0.37 41 0.15 42 0.15 43 0.42 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.9 6 -0.73 7 -0.76 8 -0.62 9 0.27 > 5.4 > 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 donor 1 7 donor 1 8 acceptor 6 17 18 19 20 21 22 rings 6 5 6 9 10 15 16 rings 6 8 23 24 25 26 27 rings 6 9 10 11 12 13 14 rings > 27 > 0 > 3 > 0 > 0 > 0 > 1 > 3 > 048818B500000002 > 60.1957 > 60.942 > 10764073 3 11741077158739410488 10906281 52 17845382059282259737 11370993 144 13613980867467351044 11578080 2 18339075012284028393 11582403 64 15793401939366752805 11961588 58 17313926568682407799 121448 382 17967257498481920970 12160290 23 17343517608613859416 12553582 1 17917712404801049571 12633257 1 17630347430833252963 12714826 92 18409449219485350255 12788726 201 17773028653540115585 13224815 77 18413393116238932250 133893 2 17200777076487127169 13631057 29 18337112362431831086 14787075 74 18267870665101647250 15163728 17 11386902498938146239 15420108 30 14960529294366425128 15463212 79 17023173891033496923 17349148 13 17530971310772096590 1813 80 16774081803751350012 18927931 339 17917159325178405542 20775438 99 16974450416287343183 21304303 282 17980472374007198104 23419403 2 18057038223300656680 23557571 272 17560242419111421640 23558518 356 17767975229242125835 23559900 14 18264480707766522450 238078 22 18342463672311942504 35225 105 16484451556192594811 392239 28 18272368720037073968 469060 322 17532116997255733715 70251023 43 17840573018898083935 > 521.96 9.53 3.07 2.07 12.47 0.19 -0.17 -2.89 -3.03 -2.78 1.54 -1.6 1.01 0.19 > 1112.527 > 288.9 > 2 5 10 $$$$