53092410 -OEChem-04242400503D 55 58 0 0 0 0 0 0 0999 V2000 2.6187 -0.3116 -1.6305 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9910 -1.4933 0.8551 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2961 2.9801 0.5048 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8608 -4.4735 0.9479 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1955 3.0639 -1.1155 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6087 -2.4941 -0.2659 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4381 -1.5791 -0.6550 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2715 1.0924 -0.2151 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0648 -2.6498 0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5598 -2.6666 0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7228 -1.5573 -0.7766 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2325 -1.0087 0.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3830 0.2719 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1665 -3.5899 0.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9309 -2.2256 -0.5444 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6858 -3.6247 0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7720 -0.0631 -0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1299 -1.1090 -1.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6527 0.7447 -0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3518 -1.8165 0.7234 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6215 -1.3437 0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1304 0.4415 -0.4928 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4326 -0.5575 -1.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2416 2.3928 -0.7336 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8359 2.9490 -0.8002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 2.8427 0.6227 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8319 2.5624 0.8611 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9038 3.2928 -0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6120 2.2524 1.7628 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2864 3.1526 -0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9946 2.1121 1.8819 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3099 2.4121 0.9889 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8978 -3.5371 0.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9996 -2.7389 -0.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7015 -2.8958 -0.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2562 -4.4520 1.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8426 1.7251 -0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2515 -2.8127 1.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4849 -1.9826 0.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3774 0.6844 0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8644 -0.3702 -0.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1200 0.9225 -1.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4682 1.1668 0.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5782 0.4596 -1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2705 -1.1665 -1.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4798 -0.5313 -2.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8743 3.9642 -1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2723 2.2956 -1.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5195 3.7799 -1.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9642 1.8986 2.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9268 3.5124 -1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4096 1.6500 2.7737 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6863 3.0557 1.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5695 1.3724 1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8294 2.6866 0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 18 1 0 0 0 0 2 10 1 0 0 0 0 2 12 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 11 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 9 1 0 0 0 0 7 11 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 16 2 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 12 13 2 0 0 0 0 12 20 1 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 15 18 2 0 0 0 0 15 35 1 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 > 53092410 > 1.4 > 1 6 31 10 83 33 43 23 68 2 58 102 57 85 65 64 22 96 98 12 27 104 72 71 60 51 67 90 56 13 35 94 40 87 84 7 81 41 95 62 3 59 89 99 91 8 92 66 54 88 63 49 15 101 4 93 34 80 47 48 79 77 76 19 32 50 61 103 29 5 45 14 74 97 39 21 11 9 100 42 53 17 26 55 38 30 73 16 52 18 24 44 78 70 36 20 69 86 28 82 46 25 37 75 > 42 1 -0.24 10 0.42 11 0.65 12 0.08 13 0.12 14 0.62 15 -0.04 16 -0.14 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 11 15 18 rings 6 12 13 17 19 20 21 rings 6 26 27 28 29 30 31 rings 6 6 7 9 11 14 16 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 032A203A00000001 > 96.7968 > 45.76 > 10864689 126 18339366257952186871 12104220 1 17113241249897718282 12156800 1 16010412566694825469 12422481 6 18125974244668237520 13402501 40 18340207487405525072 13617811 41 18187649137119832589 14725015 67 18336541608105783122 14931854 50 18337404729371557318 14932702 115 17909545056721827632 15351339 4 18191312576967320362 16114785 44 16622623179978843792 17093844 170 18340208621604211728 20642791 35 18410854335701370059 20721686 56 18410574032396325378 20764821 26 18337951302598795556 21344244 246 18267007531827165999 23559900 14 18333454257355438477 238918 7 18127395955809726320 3298306 158 18198903802312347393 4093350 32 17417823846312700133 484989 97 18338529581759962390 508706 21 18051134988500024766 5265222 85 17905893926208723140 532947 4 18339641248066077435 56638632 33 17682112171463555458 5776283 40 18191885607256374124 59755656 215 18341612658823448312 6669772 16 18340761641539964602 6823239 73 18411133610811196457 > 623.97 12.48 5.79 1.37 14.3 1.43 0.05 -1.58 -1.34 -5.33 1.09 -1.5 -0.37 2.45 > 1338.655 > 345.7 > 2 5 10 $$$$