67395879 -OEChem-04242415053D 48 50 0 0 0 0 0 0 0999 V2000 -5.5196 -0.2079 1.2089 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9557 -2.1652 0.9831 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4199 -2.9526 0.6512 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6914 -0.0307 -0.3048 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 -0.2139 -0.2128 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3274 3.1344 1.6398 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9096 2.0078 -1.2784 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9317 -2.2559 -0.9799 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8918 -0.7437 -1.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4527 -0.8675 -0.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1188 -1.5296 0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4498 -0.3207 -1.7035 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2210 -1.0981 -0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3665 1.3455 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2181 -1.6448 0.6594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8870 -0.4360 -1.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7624 -0.6542 0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6151 -1.2188 0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8045 2.1885 -0.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8606 -0.0566 0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6062 1.8622 1.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5621 1.0303 -0.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5248 -1.0095 0.7999 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5035 3.5040 -0.6027 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0092 -2.0908 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9277 1.1642 -0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7820 3.9243 0.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8905 -0.8757 1.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5918 0.2112 0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0040 -0.2247 -2.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2642 -1.7533 -1.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8857 -1.9615 0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6938 0.1872 -2.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4555 -2.1604 1.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6326 -0.0297 -1.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6100 1.8695 -1.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0607 0.5404 -0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9854 1.2685 2.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0613 -1.8821 1.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0704 4.1810 -1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4869 2.0061 -0.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4094 -1.6176 1.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5676 4.9413 0.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6552 0.3152 0.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4447 2.7842 -1.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 1.9409 -1.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3786 -1.4694 -1.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1993 -3.1818 -1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 18 2 0 0 0 0 3 25 2 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 20 1 0 0 0 0 5 37 1 0 0 0 0 6 21 1 0 0 0 0 6 27 2 0 0 0 0 7 22 1 0 0 0 0 7 45 1 0 0 0 0 7 46 1 0 0 0 0 8 25 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 11 32 1 0 0 0 0 12 16 2 0 0 0 0 12 33 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 21 2 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 25 1 0 0 0 0 19 24 2 0 0 0 0 19 36 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 38 1 0 0 0 0 22 26 2 0 0 0 0 23 28 1 0 0 0 0 23 39 1 0 0 0 0 24 27 1 0 0 0 0 24 40 1 0 0 0 0 26 29 1 0 0 0 0 26 41 1 0 0 0 0 27 43 1 0 0 0 0 28 29 2 0 0 0 0 28 42 1 0 0 0 0 29 44 1 0 0 0 0 M END > 67395879 > 1.2 > 1 51 58 90 15 73 11 45 54 40 41 68 85 66 60 86 26 39 34 8 20 62 82 91 44 74 46 67 21 22 23 37 83 18 9 81 55 56 4 84 30 87 71 38 89 28 52 25 49 31 53 75 14 7 80 64 35 65 48 32 24 79 77 16 72 36 10 69 33 19 50 76 57 61 5 88 42 59 78 43 29 47 13 12 27 2 6 70 17 3 63 > 46 1 -0.57 10 -0.14 11 -0.15 12 -0.15 13 0.09 14 0.12 15 -0.15 16 -0.15 17 0.63 18 0.54 19 -0.15 2 -0.57 20 0.12 21 0.16 22 0.1 23 -0.15 24 -0.15 25 0.63 26 -0.15 27 0.16 28 -0.15 29 -0.15 3 -0.57 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.37 38 0.15 39 0.15 4 -0.48 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.4 46 0.4 47 0.37 48 0.37 5 -0.55 6 -0.62 7 -0.9 8 -0.8 9 0.44 > 8 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 acceptor 1 7 cation 1 7 donor 1 8 donor 6 10 11 12 13 15 16 rings 6 20 22 23 26 28 29 rings 6 6 14 19 21 24 27 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0404612700000001 > 111.0787 > 55.825 > 100830 39 18410291381279116104 10165383 225 16702025262534193743 10369192 42 16702306766773789933 105312 117 16845283913465974612 10670039 82 18413384337442135744 11101153 10 18338234972082767860 11578080 2 17058953064822197327 11796584 16 10737286823228961128 12104220 1 18335135422933919811 12107183 9 17759234099064182946 12107698 1 18341328984933901192 12596602 18 17894628166939946128 14251764 18 17967811678887596342 14849402 71 18189902088216802860 14856354 85 18200030775803454095 15163728 17 17702953504641523188 15183329 4 11095889245929368446 15338160 23 18202008694701341753 15419008 145 18261941970173313312 16993438 75 17097756977608857276 17844677 252 18337958883332598134 18603816 31 12324517709592712376 19377110 9 18333448733821799738 21315759 40 17821725044798449462 21796203 349 17832733501303563131 22956985 138 17470453293274143939 249057 25 18113623395850708500 249057 3 9367348141311277123 283562 15 18409163291081682539 392239 28 18335996345234089753 4015057 19 13912613804987389143 4144715 1 18339369556856536186 4197921 191 18260269681326893860 5104073 3 17822855260382358608 550186 72 18410575080384975272 57527585 21 16771253679899773961 57816373 69 7997153205514059324 6376802 137 18043827578841185475 7808743 9 18198623242047951161 9849439 229 17695640545706283609 9996256 80 18407757041273566090 > 554.29 17.96 3.56 1.32 27.65 3.11 -0.1 -0.41 3.36 -6.02 0.67 -0.54 0.26 -1.9 > 1202.852 > 298.5 > 2 5 10 $$$$