67288888 -OEChem-05082403543D 45 48 0 0 0 0 0 0 0999 V2000 -5.9106 -0.8066 -1.9911 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9592 -0.3744 -0.0846 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5005 -0.1734 0.9904 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5886 -2.4634 -0.4118 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1350 1.4035 0.0034 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5817 3.7036 0.0636 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1374 1.9588 -0.0164 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0480 0.6770 -0.0886 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5420 -1.0038 0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9979 -2.1597 1.4988 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1243 -0.5776 -0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7162 -3.1346 0.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4106 0.7932 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4104 0.5691 -0.9068 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2711 -1.2632 -1.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6449 -0.2852 2.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4114 1.8392 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7658 3.1721 0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7975 2.3750 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7168 4.0687 0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6445 0.6429 -0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9451 -0.4160 -0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3212 -0.1886 -0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4535 -1.7209 -0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2058 -1.2661 -0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3378 -2.7985 -0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7141 -2.5711 -0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1734 -2.6774 1.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6948 -1.8049 2.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3229 -3.8481 1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9839 -3.7014 -0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6027 1.1640 -1.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3905 -2.9807 -0.7587 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3670 0.7117 2.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1814 -0.7913 2.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7586 -0.8579 1.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7944 3.5095 0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8969 5.1378 0.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8150 2.7161 -0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4824 1.5962 -0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7175 0.8233 -0.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4045 -1.9798 -0.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2772 -1.0891 -0.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9564 -3.8152 -0.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4027 -3.4101 -0.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 21 2 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 3 16 1 0 0 0 0 4 12 1 0 0 0 0 4 15 1 0 0 0 0 4 33 1 0 0 0 0 5 17 2 0 0 0 0 5 19 1 0 0 0 0 6 19 2 0 0 0 0 6 20 1 0 0 0 0 7 19 1 0 0 0 0 7 21 1 0 0 0 0 7 39 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 40 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 32 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 18 20 2 0 0 0 0 18 37 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 41 1 0 0 0 0 24 26 2 0 0 0 0 24 42 1 0 0 0 0 25 27 2 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > 67288888 > 0.8 > 5 47 23 43 50 2 44 15 38 56 49 29 12 22 41 42 32 55 46 14 13 9 21 10 36 30 57 33 28 40 37 1 48 16 20 52 8 51 17 45 53 11 34 19 3 39 18 25 7 26 6 54 27 24 4 35 31 > 38 1 -0.57 10 0.18 11 -0.09 12 0.3 13 -0.2 14 -0.15 15 0.72 16 0.26 17 0.36 18 -0.15 19 0.74 2 -0.57 20 0.16 21 0.69 22 0.12 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 0.05 32 0.15 33 0.37 37 0.15 38 0.15 39 0.37 4 -0.73 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.62 6 -0.62 7 -0.55 8 -0.55 9 -0.33 > 5.6 > 11 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 donor 1 5 acceptor 1 7 donor 1 8 donor 5 3 9 11 13 14 rings 6 22 23 24 25 26 27 rings 6 4 9 10 11 12 15 rings 6 5 6 17 18 19 20 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 71 > 0402BF3800000005 > 68.0161 > 55.973 > 10 15 11527948971361733534 10254770 206 16532004175548293282 10483366 6 18338223866172657349 10622 236 17342636084130797759 10693767 8 18198046179280531127 11135609 201 8790884073398031421 11410812 94 16733250258986346116 12107183 9 18269855193780865137 12342043 65 17389121228408638251 12760667 363 18411139117238519593 13540713 5 18267325233719654233 13631057 29 18411136888730774336 13782708 43 17988642953020281982 13911852 28 18412263977626087637 14168556 18 18412542142348973792 14429380 30 18410015438035711718 14659021 117 18335419028535955304 14866123 147 18340211774447817497 14931854 50 17895464852334066923 14950920 106 16486968522749593754 15183329 4 16588018001024013890 15250474 111 17971467391609443610 15352361 1 18410294722257023232 15519825 34 14835542765698755479 15803439 3 16957292094721749733 15927050 60 17906451022442875705 17492 89 18122907796695390099 19246450 95 18126309484124518665 19315092 285 17632014255652304656 20691028 202 8502651502413276886 20775438 99 17691103247517361027 21033650 10 16950554450954757645 21307412 95 18333724750364796751 21703447 108 18338223943282069960 21756936 100 8142077641935591384 23559900 14 18262231256941102337 25025965 108 18056738967687777526 255183 313 17980218400054601057 2748736 6 8718549372391909182 3004659 81 18040431114165388532 32027 91 18340200916427127395 329604 57 18408328783135513604 4073 2 18265057921569460714 437815 12 18408317813425016871 444735 79 10807641355655658141 444735 86 18261669269387793162 463206 1 18335426828028233811 484985 159 18338237046894635789 5309563 4 18411983584891659626 5718773 13 18412822512327203294 58260988 647 18191312778967784499 613672 6 18263912384112201232 6201460 15 17197400544792749935 6431902 208 18410294688261684542 7970288 3 18411699923856028502 > 514.02 17.05 4.35 1.14 21.86 2.86 0.2 -19.16 -4.02 -1.62 0.29 -1.95 -0.49 0.46 > 1129.891 > 272.6 > 2 5 10 $$$$