15443 -OEChem-04192414273D 46 48 0 0 0 0 0 0 0999 V2000 -5.6839 3.6458 0.3404 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0845 -2.2906 -0.9092 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8333 -1.9460 0.4663 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1778 -0.3656 0.0600 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6932 1.2247 1.0200 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1667 -1.4411 -0.8711 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0644 -2.2394 1.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9969 -0.1581 -0.7838 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9234 -0.9827 1.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0045 -3.1408 0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3146 -2.8115 -0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2757 0.4937 -0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1218 -1.7336 0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9244 0.5813 -1.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4664 -1.4418 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0593 -0.0837 -0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0171 1.4307 -1.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7587 2.0395 0.8515 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4485 2.1771 -0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7789 0.6259 1.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8643 0.4112 -1.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3325 1.8972 1.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4177 1.6826 -0.9564 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1518 2.4255 0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2784 -1.1683 -1.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7165 -2.1971 -1.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6467 -3.0210 0.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8185 -2.6132 2.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2760 0.1402 -1.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3924 0.6559 -0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4212 -0.2602 2.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8674 -1.2697 1.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5098 -3.9507 -0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2403 -3.5127 1.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1807 -2.5603 -1.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9132 -3.7329 -0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5412 -0.8051 0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3142 -2.0466 1.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6009 -0.0095 -2.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5335 1.5085 -2.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0555 2.5993 1.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2984 2.8449 -0.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1587 0.2316 1.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0751 -0.1540 -2.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1289 2.4747 2.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0547 2.0948 -1.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 15 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 12 1 0 0 0 0 5 18 2 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 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 14 2 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 17 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 19 2 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 22 1 0 0 0 0 20 43 1 0 0 0 0 21 23 2 0 0 0 0 21 44 1 0 0 0 0 22 24 2 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 M END > 15443 > 1 > 1 125 494 521 32 405 460 42 222 346 482 240 47 149 8 372 487 505 284 275 437 286 4 403 199 138 456 157 5 360 341 2 57 281 62 393 90 3 192 385 408 43 503 103 163 50 292 342 94 309 15 293 37 358 24 142 29 59 362 6 12 165 100 26 28 86 427 370 471 266 469 38 445 317 300 197 76 34 241 311 23 61 183 63 19 83 278 493 55 502 40 20 45 120 9 250 31 211 72 150 217 388 336 13 391 > 31 1 -0.19 10 0.27 12 0.41 13 0.06 14 -0.15 15 0.42 16 0.09 17 -0.15 18 0.16 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.19 3 -0.81 39 0.15 4 -0.84 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.62 6 0.27 7 0.27 8 0.37 9 0.37 > 7.2 > 7 1 2 acceptor 1 3 cation 1 4 cation 1 5 acceptor 6 16 20 21 22 23 24 rings 6 3 4 6 7 8 9 rings 6 5 12 14 17 18 19 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00003C5300000001 > 67.7916 > 35.524 > 10042902 136 9727637198100898598 100830 2 18334867094857793052 10670039 82 18412262873935537118 10864689 126 18341614755290059500 10917259 69 18267872684227159580 10937287 8 18410572860229560387 11135609 201 18411426124544727323 12107183 9 18261659390947155906 12390115 104 18409736187409007358 12422481 6 17095516280115943054 14251764 30 10015865375129355480 14251764 38 18196091272964705232 14251764 75 18270127782169670057 14347329 18 18342454854881227986 14739800 52 18268973440941622178 14790565 3 18042974362081083204 14840074 17 17894917325434178333 14931854 50 18131344190417226837 14950920 106 14707501320860973797 15163728 17 18341902874095672727 15198563 99 17841421833422027495 15348495 7 12179836238853474950 15513586 35 16953679451778790677 15519825 34 16226630584100821657 155225 6 18196095435289499921 15980000 95 17473827221776580470 1768 23 17604730957236538788 17780758 139 11746925491326434719 18608769 82 18341054133604155555 19438510 23 18259988162714461779 20621476 21 10881942966863019824 21279426 13 18272380763157032982 21302155 148 18334576841046472269 21401589 2 18260839189531774931 21424621 283 18263361555379376216 21585480 29 12253048376056623784 23559900 14 17986391096713145726 23569914 152 17412768120044272406 23569914 2 17199626906010668552 270888 7 18409449155103097301 2748736 6 18336255786617413973 2838139 119 18343015631866130954 312425 54 12035988193358421782 316301 35 8574417725647667742 3459 39 18335128821896097140 3472631 163 18270961229199783831 397830 11 10881679174398516510 437795 171 17756423764487527405 44249763 50 17416109814953697474 4487111 67 18266456508006973329 484985 159 9583528590542447611 5104073 3 17967247585439341979 5283173 99 18200035169939209720 54583773 228 18340197511652939333 57724786 102 18189896418205545259 59682541 52 16917073200917754142 6034566 193 18271252608587610497 6058803 2 18265592339581745219 6299153 45 18335412427720023122 636775 72 18049440650516315636 7288768 16 18040721359576490731 7808743 9 18411135857200268459 7970288 3 9222934972852405321 9849439 229 18336548210135252851 9981440 41 18334297591195689611 > 465.82 17.24 3.77 1.31 6.7 0.2 -0.01 -18.47 2.11 -3.15 -0.5 0.57 -0.15 -1.3 > 983.583 > 261 > 2 5 10 $$$$