68297370 -OEChem-03292409273D 79 83 0 0 0 0 0 0 0999 V2000 2.6091 3.1598 0.6939 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9499 2.9077 0.1618 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1367 -0.0868 1.3989 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8745 1.9612 -2.2201 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6999 -1.8896 -0.0357 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8393 -3.2935 -1.3959 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0844 -0.6461 2.5876 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3470 -2.1029 0.5993 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1782 1.5380 -1.2648 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8993 2.1971 1.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4870 2.7474 1.4734 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9302 0.8421 0.6726 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6034 2.7563 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1579 2.4549 -0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5558 -1.0987 0.6795 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0636 2.2811 -1.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6829 2.1305 -1.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5869 2.2992 -0.3739 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7625 3.0809 1.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3820 2.9301 0.9559 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5636 -2.2482 -0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1665 -1.2229 0.6687 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3422 -1.9999 -0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9850 2.4699 -0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5541 1.6254 -1.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3498 -3.1495 -0.7775 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2130 -1.7056 0.5894 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7392 -3.0254 -0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1148 -2.3773 -0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2538 -1.5641 0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9690 -1.1046 1.5958 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8453 -2.4402 -0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3475 2.6621 0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5233 0.9506 -1.8843 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2338 -2.5736 -0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3574 -1.2380 1.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9898 -1.9723 0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2860 1.9825 -0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8816 1.1374 -1.6114 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2430 1.4824 -3.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4295 -2.8516 -0.7951 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9934 -3.8751 -2.3862 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3602 0.0863 3.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8878 -3.2169 1.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5263 2.8940 0.7943 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3192 2.1072 2.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5157 3.7267 1.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8929 2.0592 2.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5842 0.9366 -0.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9675 0.4905 0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2171 1.7680 -2.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1374 3.4789 2.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2136 3.1803 1.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6061 -0.4941 1.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8982 -3.9552 -1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2858 -3.7608 -1.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7450 -3.2273 -0.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6024 -0.7258 1.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4274 -0.5456 2.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2382 -2.8696 -1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6706 3.3197 0.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2181 0.2861 -2.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3458 2.1166 -0.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6256 0.6157 -2.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5938 2.2426 -3.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7211 0.5353 -3.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0368 1.2767 -4.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4922 -2.6134 -0.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2873 -3.8654 -0.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2014 -2.7790 -1.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6417 -4.4164 -3.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4708 -3.1104 -2.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3102 -4.6138 -1.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0956 0.4934 4.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6964 -0.5651 4.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8313 0.9406 3.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9770 -3.1829 1.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5308 -4.1573 0.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6222 -3.1661 2.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 24 1 0 0 0 0 2 11 1 0 0 0 0 2 13 1 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 40 1 0 0 0 0 5 23 1 0 0 0 0 5 41 1 0 0 0 0 6 35 1 0 0 0 0 6 42 1 0 0 0 0 7 36 1 0 0 0 0 7 43 1 0 0 0 0 8 37 1 0 0 0 0 8 44 1 0 0 0 0 9 18 2 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 16 2 0 0 0 0 13 19 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 14 20 1 0 0 0 0 15 22 1 0 0 0 0 15 23 2 0 0 0 0 16 17 1 0 0 0 0 17 51 1 0 0 0 0 19 20 2 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 21 29 1 0 0 0 0 22 54 1 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 33 2 0 0 0 0 25 34 2 0 0 0 0 26 28 2 0 0 0 0 26 55 1 0 0 0 0 27 30 1 0 0 0 0 27 31 2 0 0 0 0 27 32 1 0 0 0 0 28 56 1 0 0 0 0 29 30 2 3 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 31 36 1 0 0 0 0 31 59 1 0 0 0 0 32 35 2 0 0 0 0 32 60 1 0 0 0 0 33 38 1 0 0 0 0 33 61 1 0 0 0 0 34 39 1 0 0 0 0 34 62 1 0 0 0 0 35 37 1 0 0 0 0 36 37 2 0 0 0 0 38 39 2 0 0 0 0 38 63 1 0 0 0 0 39 64 1 0 0 0 0 40 65 1 0 0 0 0 40 66 1 0 0 0 0 40 67 1 0 0 0 0 41 68 1 0 0 0 0 41 69 1 0 0 0 0 41 70 1 0 0 0 0 42 71 1 0 0 0 0 42 72 1 0 0 0 0 42 73 1 0 0 0 0 43 74 1 0 0 0 0 43 75 1 0 0 0 0 43 76 1 0 0 0 0 44 77 1 0 0 0 0 44 78 1 0 0 0 0 44 79 1 0 0 0 0 M END > 68297370 > 1.4 > 1 126 102 36 54 63 131 2 75 137 50 13 128 103 22 130 104 132 6 95 31 111 3 66 43 28 89 96 112 98 72 4 107 136 9 134 47 19 12 108 14 116 23 106 127 46 53 117 84 39 113 88 7 120 97 62 79 34 26 91 45 76 129 125 73 93 10 122 18 123 121 38 105 119 90 135 100 56 64 30 67 80 32 99 87 110 82 85 21 51 118 70 74 59 61 133 114 60 109 81 42 37 29 24 115 101 44 57 33 65 92 52 83 68 49 58 48 20 5 124 27 69 25 78 94 35 41 55 11 40 71 15 8 17 16 86 77 > 57 1 -0.08 11 0.28 12 0.28 13 0.08 14 0.05 15 0.08 16 0.08 17 -0.15 18 0.33 19 -0.15 2 -0.36 20 -0.15 21 0.03 22 -0.15 23 0.08 24 0.04 25 0.23 26 -0.15 27 0.03 28 -0.15 29 -0.18 3 -0.36 30 -0.18 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.08 36 0.08 37 0.08 38 -0.15 39 -0.15 4 -0.36 40 0.28 41 0.28 42 0.28 43 0.28 44 0.28 5 -0.36 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.36 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 7 -0.36 8 -0.36 9 -0.57 > 14 > 13 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 5 1 9 18 24 25 rings 6 13 14 16 17 19 20 rings 6 15 21 22 23 26 28 rings 6 24 25 33 34 38 39 rings 6 27 31 32 35 36 37 rings > 44 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 0412229A00000001 > 181.4491 > 66.07 > 10864689 126 17545324081683397069 11513181 2 18272100387439171663 12107698 1 18261386733427403810 12422481 6 18409163294896219129 13111901 25 18335420154371079864 14394314 77 18339934787680646513 15001296 14 18336555940417346889 15274700 259 17824235195965057317 15351334 14 16917055703210446444 15351339 4 18409445920749942569 15484559 13 16818509499696273861 15781502 13 17122003296418694798 15815584 197 17974027316313584650 15968369 153 18058996372480210217 16112460 7 18338249163013241737 20721686 56 18260833739054934115 20764821 26 18337670823737940766 22121540 332 17775000224017462208 4144715 1 18261968426365202923 469060 322 17458909352557357861 513532 50 17772470333909118202 59755656 215 18263084465042022308 > 863.28 15.96 5.72 2.31 9.44 1.06 -0.05 4.7 0.84 -0.02 -0.85 -1.64 -0.2 -2.01 > 1860.923 > 478.9 > 2 5 10 $$$$