59976630 -OEChem-04252402303D 42 44 0 0 0 0 0 0 0999 V2000 -1.1086 -2.2193 0.7508 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9903 -0.6743 1.1339 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6411 -2.6804 0.1069 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0045 0.1954 1.3004 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5687 -0.4552 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6528 0.9233 -0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2915 1.3444 0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6786 -1.2831 -0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4921 1.7911 0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2864 -1.0292 0.5393 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1063 -0.1127 0.7462 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8739 1.4686 -0.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9851 0.6463 -0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8872 -0.7269 -0.5118 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8744 2.2630 0.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2795 1.2398 -1.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1883 0.0667 0.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5402 -0.1887 -0.9211 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2309 0.9746 0.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3216 -0.9687 -0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4067 0.8469 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4975 -1.0963 -1.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7972 -0.3253 -1.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6398 2.8513 -0.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9618 2.5394 -0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7563 -1.3620 -0.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2107 2.3323 1.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5492 3.2930 0.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6687 2.1101 -0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3236 1.2678 -2.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1302 0.6577 -0.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3988 2.2590 -0.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4722 -3.2353 -0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7912 -3.1360 0.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1035 0.6301 2.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1390 1.7857 1.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5307 -1.6940 -0.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2126 1.5594 0.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5905 -1.9081 -1.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2670 0.6499 -1.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5982 -0.7582 -2.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5060 -0.9695 -1.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 4 1 0 0 0 0 2 11 2 3 0 0 0 3 8 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 17 1 0 0 0 0 4 35 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 8 14 2 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 12 25 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 21 1 0 0 0 0 19 36 1 0 0 0 0 20 22 2 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 M END > 59976630 > 0.6 > 1 2 3 > 33 1 -0.57 10 0.48 11 0.44 12 -0.15 13 -0.14 14 -0.15 15 0.14 16 0.14 17 0.1 18 -0.14 19 -0.15 2 -0.49 20 -0.15 21 -0.15 22 -0.15 23 0.14 24 0.15 25 0.15 26 0.15 3 -0.9 33 0.4 34 0.4 35 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.46 5 0.09 6 0.03 7 -0.12 8 0.1 9 -0.18 > 2 > 8 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 donor 6 17 18 19 20 21 22 rings 6 5 6 7 9 10 11 rings 6 5 6 8 12 13 14 rings > 23 > 0 > 0 > 0 > 1 > 0 > 1 > 222 > 03932BB600000001 > 103.6171 > 40.627 > 10 15 8718538394898333150 10498660 4 18334855000519245152 10554248 39 17316449870722506375 10835480 77 18270956946817527840 12011746 2 18272650138477537356 12236239 1 17240479199914406394 12390115 104 18269273453245725089 12403259 118 11167947969517698643 12670543 26 18340767057066430869 12670546 177 18334577945132596892 12788726 201 18339640027636476672 12954195 1 18129667391681359729 13402501 40 18272934929501569750 13540713 4 18195518423464679113 13544592 145 18202279229789395514 13631057 29 15358837771628865587 13668630 136 16343701036489609613 13690498 29 18263926708382651279 14386348 63 18201720669324185894 14573314 32 18342737412015675340 14790565 3 17836087767402650137 15048467 5 17167859747129593509 15183329 4 18343302522342895258 15475509 8 18200882768708450097 15575132 122 17458620056740425125 17844677 252 16487256573389975400 17870717 6 18341899588671823495 19784866 240 15698280005861403116 200 152 16773799177881315538 20645477 70 17561370569744683758 20871999 31 18410859836969056816 21267235 1 18337954593303503267 21279426 13 18411975888521547601 21307412 95 18059864956000217199 21637258 2 15697999605143351286 22061861 79 17632858620532034756 22122407 14 15141257485176315829 221357 26 18130785633914656032 2215653 11 18131061632755102461 22393880 68 18336538408423745603 2297311 6 18412829101265470837 23175994 123 17489305317305411281 23379529 103 17697305584299435871 23559900 14 18342450491094851744 2838139 119 15430034379253148838 2871803 45 18343867702091289866 3004659 81 18187922821220689386 335352 9 18410852162690765109 3472631 163 17603594045133379444 34797466 226 18272090547489578964 351380 3 14620793786813220908 3759504 43 17313105267560941339 3886686 26 11307893702448508348 4340502 62 15140961708385757537 465052 167 15051727620839279668 5283173 99 18410292476052859780 5924683 9 11459007410657596569 59755656 215 18411978040447401463 9709674 26 18194960966178128851 > 452.52 14.94 2.05 1.18 8.72 0.29 0.18 0.14 8.24 -1.71 -0.26 0.91 0.02 1.41 > 992.124 > 244.9 > 2 5 10 $$$$