53092441 -OEChem-03292407313D 55 58 0 0 0 0 0 0 0999 V2000 -2.6132 -0.4766 1.6064 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1443 -1.2142 -0.7698 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0223 3.0785 -0.4762 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3950 -4.6476 -0.9596 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8637 3.4427 1.2070 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3622 -2.6507 0.2514 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2991 -1.5304 0.6856 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1520 1.3899 0.2956 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3205 -2.5492 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8129 -2.4223 -0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3255 -0.6117 -0.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5824 -1.6321 0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3411 0.6786 0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8003 -3.7004 -0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3201 -3.5929 -0.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7101 -2.5103 0.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7322 -0.7164 -0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0319 -1.4165 1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5212 -1.3091 -0.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5522 1.2716 0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7477 0.5741 0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0103 -1.4626 -0.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3916 -0.9921 1.6267 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9869 2.6827 0.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5334 3.1023 0.8404 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3181 2.8114 -0.6234 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0381 2.2679 -0.9212 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2169 3.1821 0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7792 2.1689 -1.7725 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5769 2.9103 0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1392 1.8971 -1.9213 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4917 1.9768 -1.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.2575 -0.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2347 -2.4500 0.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1996 -4.3761 -1.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4044 -3.2523 0.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5135 -2.3123 -1.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 2.2641 0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6853 1.0452 0.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3071 0.8977 0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8517 -0.7779 -0.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9636 -2.1123 -1.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2156 -2.0784 0.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6260 0.0053 1.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1586 -1.6800 1.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4659 -0.9678 2.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4657 4.1176 1.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0196 2.3999 1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9008 3.7059 1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0830 1.8765 -2.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2664 3.2093 1.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4883 1.3954 -2.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9105 2.5817 -1.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6457 0.9172 -1.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0551 2.2002 -0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 18 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 14 2 0 0 0 0 5 24 2 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 8 24 1 0 0 0 0 8 40 1 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 2 0 0 0 0 11 19 1 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 15 35 1 0 0 0 0 16 18 2 0 0 0 0 16 36 1 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 37 1 0 0 0 0 20 21 2 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 30 2 0 0 0 0 27 31 1 0 0 0 0 27 32 1 0 0 0 0 28 30 1 0 0 0 0 28 49 1 0 0 0 0 29 31 2 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 M END > 53092441 > 1.4 > 1 45 88 25 71 65 82 89 7 43 81 26 87 91 56 90 51 83 2 93 54 38 36 47 86 77 57 49 12 4 53 16 92 28 5 37 9 85 74 27 11 50 29 40 3 55 66 68 6 76 79 64 24 42 61 72 17 15 31 35 41 69 67 75 18 20 63 84 14 21 80 73 52 48 62 19 23 46 13 60 44 59 10 78 70 39 58 30 22 8 34 33 32 > 42 1 -0.24 10 0.42 11 0.08 12 0.65 13 0.12 14 0.62 15 -0.14 16 -0.04 17 -0.14 18 -0.04 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.14 23 0.14 24 0.57 25 0.34 26 0.08 27 -0.14 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 0.14 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.37 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 6 -0.23 7 -0.62 8 -0.55 9 0.03 > 8 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 5 1 6 12 16 18 rings 6 11 13 17 19 20 21 rings 6 26 27 28 29 30 31 rings 6 6 7 9 12 14 15 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 032A205900000001 > 96.6831 > 45.76 > 108634 29 18269560438432627702 10864689 126 18267864969416227116 12293681 25 17702401550564165382 12422481 6 18117301296990622793 13402501 40 18408886209239070821 14117953 113 18341623611417015919 14931854 50 18195519290404793828 15975801 100 17314498241234684116 16067689 391 17196310525469452630 16067689 68 14906772247651751158 16993438 75 18335424525840659033 19930381 70 17834673799717345221 20764821 26 18409733958389558997 21033648 144 18128814334214940278 25019877 29 17632031827023883063 25265897 201 17269239233411521607 3052486 1 18187083949413901136 3383291 50 18341040844225891467 373842 8 18047744902426592666 437795 51 18262789650683459045 4409770 3 18337391539680049206 469060 322 16588030095599204871 508706 21 18335974346105533983 > 623.97 12.45 5.85 1.36 13.73 1.61 0.09 -0.35 0.16 -4.66 0.6 -1.54 -0.39 2.63 > 1338.616 > 345.7 > 2 5 10 $$$$