16188379 -OEChem-04262400233D 51 54 0 1 0 0 0 0 0999 V2000 4.5316 2.0165 -1.6289 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1110 -0.9422 1.7259 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7768 -2.6389 -1.2214 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0992 -2.3939 0.5717 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0400 0.0041 0.1821 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4238 1.5195 0.9006 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.0018 -0.9222 0.3258 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7339 -2.6317 0.6733 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9591 0.5507 -0.0919 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4566 -0.8779 0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9514 1.4507 0.9572 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4524 0.0434 1.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4819 0.5221 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8213 2.8992 0.5914 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2658 -1.8459 -0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1178 0.2774 -1.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2234 0.7401 1.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1822 -1.8502 -0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5112 0.2509 -1.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6169 0.7135 0.9452 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2608 0.4688 -0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1318 -1.1040 -0.9683 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3237 -1.4825 -0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7233 -1.1122 -0.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2963 0.5267 0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5299 1.5443 -0.8694 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3341 0.0372 0.8391 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8122 2.0769 -1.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6165 0.5697 0.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8554 1.5897 -0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5795 0.8434 -1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8628 -1.2456 1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7986 -1.5714 -0.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5180 1.7752 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5788 2.1298 1.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -0.2627 2.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3605 0.0353 1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4741 3.2120 -0.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3992 3.5896 1.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9037 3.0471 0.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5443 0.1043 -2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7492 0.9124 1.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0127 0.0596 -2.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2008 0.8784 1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3457 0.4468 -0.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9783 -0.3950 -1.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8644 -0.8406 -1.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3907 -1.9501 -0.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9979 2.8708 -1.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4285 0.1901 1.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8538 2.0043 -0.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 3 15 2 0 0 0 0 4 8 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 18 2 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 41 1 0 0 0 0 17 20 2 0 0 0 0 17 42 1 0 0 0 0 18 22 1 0 0 0 0 19 21 2 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 23 2 0 0 0 0 22 46 1 0 0 0 0 23 24 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 2 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 M END > 16188379 > 1.2 > 14 300 442 22 130 177 212 270 368 53 107 325 43 390 345 16 203 243 191 155 9 40 477 369 115 265 54 252 124 200 335 158 403 75 416 111 393 366 419 141 494 150 146 17 383 332 69 98 33 333 38 303 470 217 160 91 311 25 364 30 131 86 493 348 167 448 2 28 267 108 330 489 152 121 100 19 276 46 59 436 397 433 99 327 6 84 490 206 178 455 41 189 8 273 42 52 334 320 468 11 190 359 32 87 94 1 83 342 127 449 26 304 21 192 321 405 214 126 444 3 51 37 362 7 85 120 337 161 424 294 72 441 251 315 164 264 153 288 205 > 39 1 -0.19 10 0.3 11 0.27 12 0.3 13 -0.14 14 0.27 15 0.72 16 -0.15 17 -0.15 18 0.2 19 -0.15 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 -0.04 24 0.46 25 0.08 26 0.19 27 0.19 28 -0.15 29 -0.15 3 -0.57 30 -0.15 4 -0.02 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 49 0.15 5 -0.36 50 0.15 51 0.15 6 -0.81 7 -0.66 8 -0.41 9 0.41 > 7.2 > 8 1 3 acceptor 1 5 acceptor 1 6 cation 1 8 acceptor 5 4 8 18 22 23 rings 6 13 16 17 19 20 21 rings 6 25 26 27 28 29 30 rings 6 6 7 9 10 11 12 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 00F703DB0000000E > 79.8775 > 40.598 > 10 15 17748547047625730511 10429389 143 17894905210091072109 10906281 52 18130517332277849435 12107183 9 18262227838859519226 12838862 33 18340473534859929448 13150687 139 18202010915115323846 13617811 41 18412541015934087993 13673619 4 9151175341870022030 13685833 64 8502654805332226270 14216079 64 8214145152868259497 14257110 125 18412265025619219786 14420673 8 8934992677574267925 14428016 86 18412547604930065758 14705955 166 15285624483068889605 14767858 380 18202278100671912949 14856354 85 15267338536217383653 14931854 50 18059860540963694776 150020 25 15339120156140105836 15131766 46 16518240940299852900 15183329 4 18272090512887345192 15684393 108 11167946879487711712 15685185 35 18264773336240544572 1577012 14 18335416911491715302 19304144 158 18187077305584635789 20105231 36 12751234822912117141 20157964 124 18408323259750003178 21049683 271 18343017814337823793 21298829 104 18412269410765667345 21403212 168 17967808349976673250 22122407 14 18188501280200802680 23522609 53 17630908027265442065 24204213 133 17974277735057382626 24771293 8 18343588417474540833 2838139 119 18201994430908930600 312425 54 16008746944281435818 3918712 181 18412261770361771712 397830 11 17749402485163662099 4107672 100 13110972985695383883 4258327 124 18336274542971366500 4325135 7 18060134328317879445 44249763 50 17130973404514441430 445580 126 18408322181174725860 54039377 194 9799692618642716716 5470011 282 13398628377310927464 550186 72 18341615850739017209 6058803 2 17555738707889060259 6371009 1 18409733971338225740 9961470 85 18053659458571268344 > 570.29 25.5 2.56 1.3 5.5 0.42 0.09 -14.89 1.65 1.28 0.16 -0.06 -0.14 -1.98 > 1233.664 > 312.9 > 2 5 10 $$$$