40020947 -OEChem-03292404573D 56 59 0 0 0 0 0 0 0999 V2000 0.6031 1.9572 -2.0048 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6042 -0.0691 -0.7961 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0234 -1.5772 -2.1128 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9187 1.2123 1.4008 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8862 -3.2288 -0.5030 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9944 1.1410 -1.1477 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1524 1.0723 0.3691 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4867 -5.0991 -0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6839 -5.2350 0.7171 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9709 -4.0865 -1.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2215 -3.8129 0.7918 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3426 -2.0259 -1.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2910 -1.2632 -0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8444 1.0477 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0628 2.1957 -0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8920 1.0173 0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0342 0.6498 -0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9632 2.2523 -1.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3500 1.0627 -0.5596 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3288 3.3134 0.6347 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7666 -0.7627 1.4676 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7426 -0.2628 0.6634 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6864 1.8888 -0.8776 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1581 2.1351 1.6846 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3742 0.5629 0.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3764 3.2831 1.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6932 1.3193 -0.7844 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0825 -0.3499 1.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6908 2.0409 -1.6364 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1987 1.3618 0.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4557 -1.7405 2.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3691 -4.6939 0.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1859 -6.0477 -0.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4324 -5.8960 0.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4196 -5.6377 1.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1597 -3.5013 -1.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5403 -4.5676 -2.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2988 -3.7805 0.9746 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7083 -3.2302 1.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8017 -1.0712 0.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2050 -1.8470 0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5142 0.1329 1.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2433 2.6300 -2.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7292 4.2163 0.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7405 -0.6470 0.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2689 1.4828 -2.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9749 2.1122 2.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4048 0.8737 0.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8903 -0.7303 1.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5838 4.1534 2.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5066 1.6032 -2.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1015 2.9576 -1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7460 2.3336 -1.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9894 -1.2278 3.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7746 -2.5168 2.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3582 -2.2460 2.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 27 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 12 2 0 0 0 0 4 30 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 17 1 0 0 0 0 6 27 1 0 0 0 0 6 46 1 0 0 0 0 7 27 2 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 18 1 0 0 0 0 15 20 2 0 0 0 0 16 24 1 0 0 0 0 16 42 1 0 0 0 0 17 19 2 0 0 0 0 17 22 1 0 0 0 0 18 23 2 0 0 0 0 18 43 1 0 0 0 0 19 25 1 0 0 0 0 19 29 1 0 0 0 0 20 26 1 0 0 0 0 20 44 1 0 0 0 0 21 22 2 0 0 0 0 21 28 1 0 0 0 0 21 31 1 0 0 0 0 22 45 1 0 0 0 0 23 30 1 0 0 0 0 24 26 2 0 0 0 0 24 47 1 0 0 0 0 25 28 2 0 0 0 0 25 48 1 0 0 0 0 26 50 1 0 0 0 0 28 49 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 M END > 40020947 > 1.2 > 1 57 94 93 90 52 127 74 89 58 24 8 64 82 55 101 41 110 106 76 124 98 84 107 62 35 125 65 80 9 85 116 114 79 77 103 11 48 67 59 3 120 122 70 29 38 88 73 32 87 91 44 111 117 95 28 15 7 46 37 123 12 25 78 113 63 81 126 121 60 75 118 99 40 18 112 17 19 115 27 20 83 56 92 4 72 50 6 68 100 66 102 104 71 69 33 13 5 51 119 42 53 39 105 22 43 97 96 47 108 30 34 86 23 2 31 21 16 61 45 49 109 26 14 10 54 36 > 38 1 -0.24 10 0.3 11 0.3 12 0.57 13 0.34 14 0.08 15 0.03 16 -0.15 17 0.1 18 -0.18 19 -0.14 2 -0.36 20 -0.15 21 -0.14 22 -0.15 23 0.12 24 -0.15 25 -0.15 26 -0.15 27 0.64 28 -0.15 29 0.14 3 -0.57 30 0.77 31 0.14 4 -0.57 42 0.15 43 0.15 44 0.15 45 0.15 46 0.4 47 0.15 48 0.15 49 0.15 5 -0.66 50 0.15 6 -0.55 7 -0.66 > 8.2 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 donor 5 1 7 23 27 30 rings 5 5 8 9 10 11 rings 6 14 15 16 20 24 26 rings 6 17 19 21 22 25 28 rings > 31 > 0 > 0 > 1 > 0 > 0 > 1 > 3 > 0262ABD300000001 > 93.8514 > 45.721 > 11513181 2 18202562852445908150 12218070 45 18046309086839415578 12422481 6 17972317317627400553 12788726 201 18340206422164127374 13726171 33 18126868190334388780 14020679 6 17775564221779711873 14251757 5 18340485676748065738 14840074 17 18186803539235535120 15250474 111 18334286613495923086 15297060 5 18273210872961739578 15320294 125 18187075135983033542 15484559 13 15295713391670699796 16112460 7 18055921987597861106 16120349 306 18339917096192714011 16719943 64 18412265043041948423 16728300 4 18040156236617635115 20511986 3 18114729504479893320 20554085 129 17773305735176992505 20775530 9 17833263508008140606 21033648 29 16415186859191935296 229767 44 18408321064372777554 23516275 137 18048343066922161634 23559900 14 17631466574661633172 3383291 50 18341331201728376171 3411729 13 17912091547617086881 445580 42 18337952419264249983 463206 1 18260544554780296810 5265222 85 18341902895718000704 5912855 24 18262242252209873698 > 609.26 13.19 6.1 1.88 17.56 11 -0.2 -7.71 -5.06 -7.34 0.15 0.72 -0.18 -3.74 > 1303.654 > 339.4 > 2 5 10 $$$$