46504325 -OEChem-05072419413D 78 81 0 1 0 0 0 0 0999 V2000 2.1563 0.2383 1.7233 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1676 -0.3016 -2.9151 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7155 -3.7008 0.2078 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9655 4.3218 -0.5048 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5572 5.5021 0.8818 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5987 -3.2042 1.7245 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7448 0.2677 0.2901 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5594 -1.2034 -0.5685 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8677 0.2787 -0.7397 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9006 -2.7863 -1.2308 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7169 1.7371 0.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0576 -0.2388 0.7146 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4004 -0.2503 -1.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0269 2.2947 1.6806 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4114 0.2543 2.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3625 1.7757 2.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9557 -1.7146 -0.9774 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7186 -1.9656 -0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9700 -1.4916 -1.8587 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8770 -0.4438 -1.9255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8633 -0.1925 0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3780 -2.8873 -1.9597 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0528 1.3467 -0.5126 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3787 -3.1828 -0.8518 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3056 2.4129 0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3108 1.3228 -1.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5941 3.4552 0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2104 2.3652 -0.8918 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8521 3.4315 -0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0949 -2.8928 -0.4791 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3000 -2.4415 -1.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0673 -3.4488 0.7999 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7894 4.5186 0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4774 -2.5461 -0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2446 -3.5533 1.5405 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4496 -3.1020 1.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9724 5.3282 -0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6034 -2.2188 1.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1883 4.9345 -1.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4048 -2.0186 2.7574 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7220 2.0941 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4341 2.1400 -0.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8427 0.0700 0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0644 -1.3330 0.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5787 0.3334 -1.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2415 -0.1457 -1.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2289 2.0118 2.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0452 3.3898 1.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4119 -0.0981 2.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7098 -0.1739 2.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1783 2.2011 1.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5159 2.1018 3.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7581 -2.0468 -2.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7692 -2.3569 -0.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9484 -1.7388 0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4629 -3.0297 -0.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6970 -1.2910 -2.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1643 -3.6493 -1.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8942 -3.0244 -2.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3009 2.5447 0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6550 0.4918 -1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0154 -2.3727 -2.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2870 4.2884 1.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1831 2.2990 -1.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3354 -2.0107 -2.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1746 -3.8189 1.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3978 -2.2080 -0.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2183 -3.9867 2.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2438 5.4155 0.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5829 6.2883 -0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2628 -2.5624 0.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1681 -1.2485 1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9266 4.8249 -2.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5766 3.9663 -0.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9797 5.6834 -1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8635 -2.9604 3.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7562 -1.6879 3.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1931 -1.2751 2.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 20 2 0 0 0 0 3 24 2 0 0 0 0 4 33 1 0 0 0 0 4 37 1 0 0 0 0 5 33 2 0 0 0 0 6 36 1 0 0 0 0 6 38 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 21 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 30 1 0 0 0 0 10 62 1 0 0 0 0 11 14 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 15 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 17 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 16 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 18 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 19 57 1 0 0 0 0 22 24 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 25 27 1 0 0 0 0 25 60 1 0 0 0 0 26 28 2 0 0 0 0 26 61 1 0 0 0 0 27 29 2 0 0 0 0 27 63 1 0 0 0 0 28 29 1 0 0 0 0 28 64 1 0 0 0 0 29 33 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 34 1 0 0 0 0 31 65 1 0 0 0 0 32 35 2 0 0 0 0 32 66 1 0 0 0 0 34 36 2 0 0 0 0 34 67 1 0 0 0 0 35 36 1 0 0 0 0 35 68 1 0 0 0 0 37 39 1 0 0 0 0 37 69 1 0 0 0 0 37 70 1 0 0 0 0 38 40 1 0 0 0 0 38 71 1 0 0 0 0 38 72 1 0 0 0 0 39 73 1 0 0 0 0 39 74 1 0 0 0 0 39 75 1 0 0 0 0 40 76 1 0 0 0 0 40 77 1 0 0 0 0 40 78 1 0 0 0 0 M END > 46504325 > 1.4 > 2 47 89 85 16 42 90 1 79 41 63 32 71 81 70 78 57 74 72 46 37 58 80 12 24 51 21 62 67 15 50 31 48 84 8 87 77 73 68 93 45 44 17 38 65 82 60 76 19 22 54 88 4 91 3 28 33 86 61 69 13 39 43 92 52 9 20 18 75 23 66 26 59 36 29 14 83 49 40 27 94 11 30 55 35 53 5 10 25 34 56 64 6 7 > 43 1 -0.38 10 -0.55 11 0.27 12 0.27 13 0.27 18 0.3 19 0.36 2 -0.57 20 0.57 21 0.5 22 0.06 23 0.12 24 0.57 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.09 3 -0.57 30 0.12 31 -0.15 32 -0.15 33 0.63 34 -0.15 35 -0.15 36 0.08 37 0.28 38 0.28 4 -0.43 5 -0.57 6 -0.36 60 0.15 61 0.15 62 0.37 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 7 -0.81 8 -0.66 9 -0.24 > 15.8 > 11 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 5 8 9 19 20 21 rings 6 23 25 26 27 28 29 rings 6 30 31 32 34 35 36 rings 6 7 11 12 14 15 16 rings > 40 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 02C5998500000002 > 111.0386 > 55.824 > 11456790 92 18042135413756974067 12422481 6 17986954257657157602 12788726 201 18335410296989105946 12925494 130 18270668763602436844 14028597 1 17748818644499869242 14394314 77 17547852319074065472 15131766 46 16127523973348706858 15400415 2 17758966918008217117 15968369 153 18272098205484638743 16114785 44 17987213651969831278 21049683 118 18191854635998737154 23516275 137 16627156054123650421 23845131 108 18194396685080537124 24771293 8 17915745490543174246 3552219 110 17895758538609487500 58260988 393 18335420197241878162 > 777.76 17.29 7.86 2.19 12.46 9.49 0.34 2.66 12.92 -17.46 0.11 0.05 -1.09 6.1 > 1625.025 > 443.7 > 2 5 10 $$$$