24981829 -OEChem-05042417013D 53 55 0 0 0 0 0 0 0999 V2000 -4.5921 -2.2904 -0.5825 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.9879 -3.6338 -0.1768 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8966 -1.8477 -1.9378 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2941 4.0613 0.5254 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8101 -2.0905 1.4163 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4137 2.4535 -0.4687 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2725 1.0026 0.1560 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2520 -1.1732 0.5508 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0698 -1.3035 -0.7462 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4324 -1.1766 -0.6114 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8728 -2.1397 -0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7486 0.1741 0.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2372 -2.9539 0.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1348 -1.2055 -1.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1257 -1.8993 0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8637 -2.8338 0.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7613 -1.0852 -0.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8636 0.9560 -0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1451 0.6984 1.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7714 2.7869 0.5323 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3749 2.2625 -0.6106 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6564 2.0048 1.6815 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3063 -1.7738 0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4256 0.0916 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8290 4.5740 -0.7223 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9447 0.0210 -0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0976 1.3030 -0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1443 -1.0748 0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7402 5.5929 -0.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4882 1.3478 -0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5349 -1.0300 0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2069 0.1814 0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4598 -1.5500 1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7929 -3.6837 1.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6049 -0.5628 -1.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3868 -3.4792 1.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2279 -0.3279 -1.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3595 0.5847 -1.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0480 0.0973 2.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5140 2.8485 -1.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1860 2.4076 2.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7003 -1.0920 -1.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3977 3.7857 -1.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6633 5.0497 -1.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9849 -1.9688 -0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6564 -2.0319 0.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0251 2.2845 -0.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1161 6.4065 0.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9041 5.1348 0.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3669 6.0157 -1.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0946 -1.9367 0.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2895 0.2166 0.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0463 3.1879 -0.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 4 20 1 0 0 0 0 4 25 1 0 0 0 0 5 23 2 0 0 0 0 6 27 1 0 0 0 0 6 53 1 0 0 0 0 7 26 2 0 0 0 0 8 12 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 9 42 1 0 0 0 0 10 26 1 0 0 0 0 10 45 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 16 1 0 0 0 0 13 34 1 0 0 0 0 14 17 2 0 0 0 0 14 35 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 21 1 0 0 0 0 18 38 1 0 0 0 0 19 22 2 0 0 0 0 19 39 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 28 2 0 0 0 0 25 29 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 27 30 2 0 0 0 0 28 31 1 0 0 0 0 28 46 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 30 32 1 0 0 0 0 30 47 1 0 0 0 0 31 32 2 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 M END > 24981829 > 1 > 1 43 83 69 15 23 34 12 14 27 7 45 79 70 44 65 20 49 60 75 40 47 21 63 66 29 5 78 38 71 3 42 26 36 73 82 53 67 9 13 62 32 76 58 18 85 54 81 77 52 72 24 64 6 19 39 4 33 25 37 2 51 31 48 8 41 56 30 10 59 50 55 74 80 61 46 28 35 84 16 57 22 68 11 17 > 47 1 1.45 10 -0.43 11 -0.01 12 0.2 13 -0.15 14 -0.15 15 0.09 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 0.08 21 -0.15 22 -0.15 23 0.54 24 0.09 25 0.28 26 0.54 27 0.08 28 -0.15 3 -0.65 30 -0.15 31 -0.15 32 -0.15 33 0.42 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.37 45 0.37 46 0.15 47 0.15 5 -0.57 51 0.15 52 0.15 53 0.45 6 -0.53 7 -0.57 8 -0.76 9 -0.43 > 10 > 12 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 1 8 donor 1 9 donor 6 11 13 14 15 16 17 rings 6 12 18 19 20 21 22 rings 6 24 27 28 30 31 32 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 14 > 017D314500000001 > 89.0396 > 62.451 > 100830 39 18410575067942405528 10087517 78 18412545422485182327 10670039 82 18342171184981316315 10816530 145 17895474829716928847 10864689 126 17832994841088059212 10951579 204 18266198162351370380 11135926 11 15267071337200659078 11476731 118 18050851310780844600 11477941 20 17988348369549767597 12104220 1 18408881862568371046 12107183 9 18117831111266301274 12128747 34 18342741797736518966 13167372 99 18411419514843220130 13383665 225 18115043974302695212 14394314 77 18410296883507255745 14856354 85 18199750421945323255 15021287 119 17530973483783306580 15183329 4 18334007316257873506 15347590 135 17968106369157515779 15419008 145 18336255774766201424 155225 5 18339080367702155328 15604295 49 17986386901632560168 15876981 60 18339080509925992335 17913733 40 16298383539891805842 18603816 31 12396581905390831347 19309040 13 16484736342790076321 19611394 137 17898021372099665867 21033648 144 18201163135345780103 21236236 1 18412826906067911566 21927370 108 18265343987777508091 22956985 138 17108766774506814387 23523788 1 11597764821322657815 2838139 119 18411699907097827558 3418910 222 18192727849683359796 4144715 1 18336838550020233050 4197921 191 18188213216680638028 44555599 121 18261115214548362436 4487111 67 18265895752792162528 50677037 204 18336263569515392312 5372103 7 17606383360542860757 6036956 94 18261679169024069365 6201320 215 18272082756988603808 6299153 45 18335419011820452650 6608658 132 18341882026756577687 7808743 9 18340486660527470875 > 612.24 19.89 5.58 1.16 43.4 7.39 0.13 3.56 0.08 -9.44 -0.52 -1.5 -0.08 -1.24 > 1303.158 > 340.3 > 2 5 10 $$$$