69917088 -OEChem-05052401243D 47 50 0 0 0 0 0 0 0999 V2000 0.3624 2.2112 -0.7424 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7261 2.0701 1.2481 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2297 2.0924 0.1663 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8860 -0.8620 0.1628 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3132 -0.5639 0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0514 -1.9595 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3356 -2.1192 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1027 0.0844 0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5776 0.1202 0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8639 -3.1055 -0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9531 -3.3728 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2462 -0.5912 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2599 -4.3660 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1271 -4.4952 -0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1351 1.4962 0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4462 -0.0001 -0.9567 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9364 0.9030 1.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8255 0.5190 -0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6736 0.6622 -0.9441 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1639 1.5653 1.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0325 1.4450 0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2719 0.7955 -0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8768 1.5361 -1.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0365 0.3161 0.8525 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2462 1.7972 -1.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4059 0.5769 0.9004 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0107 1.3176 -0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0693 1.9269 -0.9755 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9469 -3.0250 -0.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0312 -3.4895 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8629 -1.4035 0.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8815 -5.2535 -0.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5749 -5.4839 -0.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1814 -0.6022 -1.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2795 1.0032 2.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2637 1.2785 -0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2996 0.5265 -1.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4389 2.1721 2.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1883 3.1715 -0.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2963 1.9163 -2.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5944 -0.2501 1.6682 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7173 2.3737 -1.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0010 0.2068 1.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0768 1.5214 -0.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9784 2.5100 -0.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6032 2.3325 -1.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3782 0.8834 -1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 39 1 0 0 0 0 2 15 2 0 0 0 0 3 21 1 0 0 0 0 3 28 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 8 15 1 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 10 13 1 0 0 0 0 10 29 1 0 0 0 0 11 14 1 0 0 0 0 11 30 1 0 0 0 0 12 18 2 3 0 0 0 12 31 1 0 0 0 0 13 14 2 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 16 19 1 0 0 0 0 16 34 1 0 0 0 0 17 20 2 0 0 0 0 17 35 1 0 0 0 0 18 22 1 0 0 0 0 18 36 1 0 0 0 0 19 21 2 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 40 1 0 0 0 0 24 26 2 0 0 0 0 24 41 1 0 0 0 0 25 27 2 0 0 0 0 25 42 1 0 0 0 0 26 27 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > 69917088 > 0.8 > 1 3 2 4 5 > 43 1 -0.65 10 -0.15 11 -0.15 12 -0.18 13 -0.15 14 -0.15 15 0.81 16 -0.15 17 -0.15 18 -0.18 19 -0.15 2 -0.57 20 -0.15 21 0.08 22 0.03 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.28 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.5 4 0.33 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.05 7 -0.15 8 -0.24 9 0.05 > 5 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 3 1 2 15 anion 5 4 5 6 7 8 rings 6 22 23 24 25 26 27 rings 6 6 7 10 11 13 14 rings 6 9 16 17 19 20 21 rings > 28 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 042AD9A000000001 > 101.6565 > 45.821 > 10 15 17967816067837965825 10165383 225 18410577296982998364 10369192 42 18260266360668419189 10411042 1 17619066127319852103 10693767 8 17845088467738818247 11135609 187 18411419488535723225 11719270 70 18338226077220932627 12293681 160 18060139846881298576 12597179 24 18261115171087428699 12730499 353 18410579448872441995 12969540 114 18411691097718931653 12977781 61 17241632557563420163 13540713 4 17628071510699375384 13540713 5 17771352963601889737 13631057 29 18128244775003468887 13911987 19 18410855473398757269 13955234 65 18266739074231964003 14117953 113 18335425669014740492 14294032 229 18338521970735671691 14790565 3 18337675342328782165 15081414 286 18335705979907548749 15183329 4 15985107405424317301 15927050 60 18413106190728216526 1601671 61 18333730221514723981 16728300 4 17463379774263616954 17913733 40 18340218435762583395 17980427 23 17458630076624761391 18365409 1 18269833293473863959 18608769 82 18337676421098718619 19319366 153 18342168926066207351 20505436 4 17894909677046522282 20554085 129 18059559301053656986 21033648 29 18270673307071428688 21521721 280 18341898502061350753 21781051 124 18188506721639640706 21781055 127 18131073685081935408 22149856 69 18190765072090550017 23559900 14 17897455999589314999 249999 5 18337106748572419962 335352 9 18412265009172924766 3411729 13 18187360987257028187 350125 39 18265613183072687498 38695281 34 18410573994052823663 4058900 60 18337395950173521745 4073 2 18334580110650585051 5104073 3 18117280260145737873 5265222 85 18264775543811555884 5385378 56 18339368466008215699 5486654 2 18413108380960479568 5758199 1 18342744022619385457 59755656 520 18409161147602592030 6327066 14 18335419101492337980 6669772 16 18343024371972163382 70251023 43 17841722802780260647 77188 2 17545598950937999206 > 553.64 15.06 4.31 1.06 8.97 7.05 0.01 -16.88 -2.29 -2.56 -0.36 0.03 -0.56 0.63 > 1234.131 > 296.4 > 2 5 10 $$$$