54716633 -OEChem-03292405513D 50 53 0 0 0 0 0 0 0999 V2000 1.3528 -3.3995 -0.0621 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9444 1.2724 -0.8831 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5672 -1.9330 -1.9640 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8439 -2.3767 -0.0928 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0039 0.4682 -0.1483 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8187 -0.6605 0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2309 -1.9375 0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0849 -1.0487 -0.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8154 -2.1022 -0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6738 0.3304 -0.5625 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5497 1.7888 -0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2013 -0.5565 0.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0157 -3.0552 0.5726 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3157 -1.2276 -0.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9661 -1.6737 0.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3705 -2.9228 0.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3693 -0.4731 -0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9947 2.2559 1.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6356 2.6069 -1.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5256 3.5411 1.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1666 3.8920 -1.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7196 -1.1550 -0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6115 4.3591 0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 -0.2443 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1367 -0.7458 0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3605 0.0652 0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3500 1.4080 -0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5292 -0.5099 0.7227 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5083 2.1757 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6874 0.2577 0.8441 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6770 1.6006 0.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7272 0.3917 0.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5886 -4.0550 0.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0272 -1.5635 1.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9596 -3.7962 1.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4968 0.4971 -0.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0204 -0.3066 0.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9210 1.6394 2.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3016 2.2546 -2.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 -3.4185 -0.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8688 3.9062 2.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2353 4.5284 -1.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0245 5.3599 0.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6815 0.8171 0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2939 -1.8219 0.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4699 1.8926 -0.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5556 -1.5546 1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5022 3.2201 -0.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5976 -0.1899 1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5792 2.1980 0.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 40 1 0 0 0 0 2 10 2 0 0 0 0 3 14 2 0 0 0 0 4 22 2 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 12 2 0 0 0 0 7 9 1 0 0 0 0 7 13 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 11 18 2 0 0 0 0 11 19 1 0 0 0 0 12 15 1 0 0 0 0 12 32 1 0 0 0 0 13 16 1 0 0 0 0 13 33 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 22 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 20 1 0 0 0 0 18 38 1 0 0 0 0 19 21 2 0 0 0 0 19 39 1 0 0 0 0 20 23 2 0 0 0 0 20 41 1 0 0 0 0 21 23 1 0 0 0 0 21 42 1 0 0 0 0 22 24 1 0 0 0 0 23 43 1 0 0 0 0 24 25 2 3 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 46 1 0 0 0 0 28 30 2 0 0 0 0 28 47 1 0 0 0 0 29 31 2 0 0 0 0 29 48 1 0 0 0 0 30 31 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 M END > 54716633 > 1 > 1 32 33 40 82 63 5 16 4 79 19 46 10 7 38 3 81 60 77 25 65 34 54 12 78 55 20 48 56 27 13 17 24 59 71 28 18 14 72 67 23 26 21 9 39 8 31 49 43 42 62 22 35 47 2 66 64 6 50 11 36 45 15 74 29 61 80 70 30 44 51 37 75 57 69 76 58 53 73 41 68 52 > 48 1 -0.53 10 0.62 11 0.12 12 -0.15 13 -0.15 14 0.49 15 -0.15 16 -0.15 17 0.12 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.49 23 -0.15 24 -0.14 25 -0.18 26 0.03 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.15 33 0.15 34 0.15 35 0.15 38 0.15 39 0.15 4 -0.57 40 0.45 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.29 50 0.15 6 0.12 7 0.03 8 0.03 9 0.05 > 6 > 9 1 1 donor 1 17 anion 1 2 acceptor 1 3 acceptor 1 4 acceptor 6 11 18 19 20 21 23 rings 6 26 27 28 29 30 31 rings 6 5 6 7 8 9 10 rings 6 6 7 12 13 15 16 rings > 31 > 0 > 0 > 0 > 1 > 0 > 1 > 11 > 0342E8D900000001 > 116.1249 > 45.696 > 10006869 2 18273495680120960228 10050765 1 18337955713689249879 10162869 55 18271512140555482239 10411042 1 18121217568356911074 10554248 39 18059851745402936143 10673678 19 18271812353936200867 10693767 8 8213600947154769576 10816530 90 18343032086059812068 11135609 127 18342168977974884833 11456790 92 18115302272364557186 11475781 23 14764342752175954757 1200032 147 17750801141828301348 12107183 9 18410289177518112827 12925494 130 18337952418989547361 13140716 1 18118953940350576666 13540713 5 18128801127037973126 13627175 4 13695881354981904761 13785724 45 18197221334995739614 13878862 14 18339344319238315293 14347424 109 18335417967452036665 14400156 96 18114744953519449397 14790565 3 17687187899759393180 14849402 71 18407761434951088068 15183329 4 17561090220118269193 15348495 7 18186807997923655475 15419008 145 18190735337008709665 15439362 3 18266461100370679700 15475509 35 16733249167764316882 1577012 14 18272369815332692997 19301679 30 17905319629727393634 19304671 126 17416698032053106768 21130935 74 18334580170479940627 21136928 126 15381334385315208525 21315764 268 18334293124672021645 21792934 111 18186518770963485653 21792964 463 18190472751678247925 22122407 14 18342186552949113233 249057 25 17917999339329975707 2838139 119 18341324523217053589 3178227 256 18335134268252401074 3411729 13 18339080492434710588 350125 39 18409445899913668956 373842 8 18409731746940818057 397830 11 18041570251604712163 4073 2 18114750455441211411 4112364 45 18342174483922115199 4144715 1 18114753741143674019 44555599 121 18272094855874715729 5104073 3 18188767370103622835 57724786 102 18410285943212001749 6058803 2 18127388254686283142 6371009 1 18059011679606536201 68570916 9 18341327881871455543 > 609.51 22.59 4.72 1.08 59.62 3.37 0.12 9.44 -7.3 -10.53 -0.21 -0.68 0.23 -0.93 > 1341.155 > 324.6 > 2 5 10 $$$$