1267856 -OEChem-04162404013D 43 45 0 0 0 0 0 0 0999 V2000 6.3587 1.5050 -0.2491 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2107 -0.0031 -0.5959 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2991 -0.3850 0.6689 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0384 -1.7687 0.3195 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5557 -1.4139 -0.3450 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3107 -0.6887 0.4923 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0139 -1.5330 -1.5989 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1485 -0.8441 -1.6057 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3605 -1.2643 0.3071 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3242 -2.0288 0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1183 -1.1282 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9488 -0.2787 0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5955 0.0094 -0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3916 -2.0558 0.7851 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8990 0.5057 -0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6951 -1.5594 0.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4188 0.4521 0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2950 -0.3543 -0.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5202 0.9287 1.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4091 0.7593 -0.8918 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3079 0.2388 0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6121 1.7119 1.7225 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5009 1.5427 -0.5177 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6023 2.0190 0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6475 2.1245 -0.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4983 3.5089 -0.9113 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1909 -2.9505 -0.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4227 -2.2905 1.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9390 -2.7102 0.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8383 0.6757 -0.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2048 -3.0547 1.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0507 1.5080 -0.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4985 -2.1870 1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7675 0.7094 2.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3580 0.4027 -1.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6916 2.0831 2.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2723 1.7820 -1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4524 2.6290 1.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3089 1.5191 -0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0704 2.1961 0.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4667 4.0123 -0.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0583 3.4531 -1.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8237 4.1189 -0.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 25 1 0 0 0 0 2 11 2 0 0 0 0 3 21 2 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 18 2 0 0 0 0 7 8 2 0 0 0 0 8 18 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 12 21 1 0 0 0 0 13 15 1 0 0 0 0 13 30 1 0 0 0 0 14 16 2 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 19 22 1 0 0 0 0 19 34 1 0 0 0 0 20 23 2 0 0 0 0 20 35 1 0 0 0 0 22 24 2 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 25 26 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 M END > 1267856 > 0.8 > 1 16 77 80 37 51 62 15 76 35 88 92 19 59 17 21 2 71 41 87 31 18 66 65 26 79 3 34 33 14 68 23 63 75 22 67 7 93 55 52 73 13 6 74 82 40 39 27 69 86 42 57 30 29 36 9 56 8 20 64 24 32 84 5 4 48 81 70 45 90 11 60 43 83 78 44 85 54 49 58 89 28 25 61 91 46 47 38 10 50 72 12 53 > 35 1 -0.43 10 0.32 11 0.57 12 0.09 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.05 18 0.46 19 -0.15 2 -0.57 20 -0.15 21 0.63 22 -0.15 23 -0.15 24 -0.15 25 0.28 29 0.37 3 -0.57 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 4 -0.55 5 0.58 6 -0.71 7 -0.42 8 -0.23 9 0.12 > 8 > 7 1 2 acceptor 1 3 acceptor 1 4 donor 3 6 8 18 cation 5 5 6 7 8 18 rings 6 17 19 20 22 23 24 rings 6 9 12 13 14 15 16 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0013589000000001 > 62.4101 > 35.522 > 10 15 17458346329588920173 10533779 47 16370991990162721456 10554248 39 17915448416197662023 106641 1 18260271842111954411 10693767 8 11383570962307305740 10906281 52 18341899597346667166 11386260 185 14908175391971113712 11408170 253 17988652860740435665 12236239 1 18342734109154715243 125118 31 18410574011734028176 12539765 74 18341901801171351398 12895837 130 18343585174620680111 13627175 4 8790616944003109576 13668630 136 11815892353856985549 14251764 18 18411978066306966839 14394314 77 18410015442378853381 14849402 71 18409451422999310617 14931854 50 13614245871007079061 15183329 4 17560797706705959187 15188451 53 12035451644669500579 15276724 80 18336823104621290324 15326921 28 13480792553788945831 15348495 7 16878239622993480745 15461852 350 17632291307466853983 1577012 14 18412541011548923287 15840311 113 18334017159467925750 1768 124 8069761684958111288 195137 175 18272934933496044840 2026 5 10879730766537553772 20281389 69 18261391101186941415 20526848 3 18413109454733438929 20621476 66 18413389830140772294 20691028 202 18338796822730185888 21130935 74 17967813851350531290 21298829 104 18409168848458120932 21304303 64 18259984898429014181 21521239 73 11527951158222598460 21585481 151 11315124160223466488 21814621 53 15720214112127086312 22224240 67 17458345222052289475 22864921 47 11530758245330731968 23081809 10 18201144503604076670 23559900 14 11671479223794954399 23576562 1 16701157837500667593 33532 11 9727636102952842364 3711267 37 18341059540124365201 397830 11 15357992203968328759 4073 2 18187366566425353218 4169191 19 18409164415967339069 4340502 62 16081083767239525906 4403749 210 18041000661806294747 44555599 121 18342177773888766960 445580 37 17418097615701311345 5104073 3 17749946778042848306 5470011 282 12175615187638385200 5718773 13 9871476409021855356 5911458 16 18343026583558514985 59682541 35 17458350757916714329 5969126 39 10663820763507899019 6328613 192 18342176682523702248 9953998 17 16443068296839790249 999808 66 11383533639220728101 > 492.55 26.49 2.69 1.17 2.3 1.49 0.01 23.79 1.93 3.75 -0.18 -1.8 0.13 -3.22 > 1058.421 > 271.8 > 2 5 10 $$$$