56143295 -OEChem-05122418353D 59 61 0 1 0 0 0 0 0999 V2000 -5.2789 1.3502 0.4939 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7181 -0.3750 1.4771 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5974 0.2501 -0.8317 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3960 -0.8146 1.8663 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7938 -0.2983 2.4414 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4680 4.3224 -1.1663 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9517 0.7562 -0.6888 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9915 0.1422 -2.1476 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2417 -1.3033 0.1344 N 0 0 2 0 0 0 0 0 0 0 0 0 1.2251 3.0783 0.6381 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5264 -3.2269 -0.7436 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6146 -3.2622 -1.9773 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7756 -2.6584 0.4662 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0173 -1.8839 -2.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2987 -1.3386 -1.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0711 -4.6195 -0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5591 1.2078 0.7123 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2750 1.7214 0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6690 1.9411 0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1006 2.9683 -0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4948 3.1880 -0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2107 3.7015 -0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4777 2.6661 -0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5464 1.2250 0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5946 3.5384 0.5964 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2378 3.5054 -0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5382 -1.3599 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5700 -2.2761 -0.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4601 -1.7141 0.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5236 -3.5465 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4139 -2.9845 1.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4454 -3.9006 1.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3775 -2.5687 -0.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9480 -3.3150 0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4694 -2.5820 1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1806 -3.5947 -2.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8038 -3.9861 -1.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3188 -1.9443 -3.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8186 -1.1939 -2.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4358 -1.9679 -0.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9311 -0.3418 -1.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2628 -5.3215 -0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6300 -5.0157 -1.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7494 -4.5894 0.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4150 1.1280 0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3490 3.7727 -0.6399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0968 4.6769 -0.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4854 3.0977 -0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1007 2.6883 -1.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9466 1.1821 1.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5569 0.7571 0.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9683 3.5413 1.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6114 4.5707 0.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9851 2.4599 1.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8375 -2.0188 -1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2179 -1.0136 1.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7683 -4.2592 -0.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1306 -3.2599 2.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4088 -4.8894 1.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 9 1 0 0 0 0 2 17 1 0 0 0 0 3 7 2 0 0 0 0 3 8 2 0 0 0 0 3 24 1 0 0 0 0 3 27 1 0 0 0 0 6 26 2 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 54 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 26 1 0 0 0 0 21 22 2 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 55 1 0 0 0 0 29 31 2 0 0 0 0 29 56 1 0 0 0 0 30 32 2 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 M END > 56143295 > 1.6 > 1 61 60 27 22 59 36 39 9 44 43 85 34 23 77 82 57 86 25 47 63 12 8 40 88 72 81 33 17 71 68 83 65 51 16 80 69 53 79 73 14 15 74 62 37 11 32 46 13 76 67 3 55 5 66 18 45 19 29 54 87 38 75 64 48 50 42 56 28 78 70 21 26 10 2 4 58 24 52 41 20 49 31 35 6 84 7 30 > 36 1 -0.18 10 -0.73 13 0.36 15 0.36 17 -0.01 18 -0.15 19 0.18 2 1.45 20 0.09 21 -0.15 22 -0.15 24 0.11 25 0.3 26 0.54 27 -0.01 28 -0.15 29 -0.15 3 1.2 30 -0.15 31 -0.15 32 -0.15 4 -0.65 45 0.15 46 0.15 47 0.15 5 -0.65 54 0.37 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 7 -0.65 8 -0.65 9 -0.85 > 10.2 > 9 1 10 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 6 17 18 19 20 21 22 rings 6 27 28 29 30 31 32 rings 6 9 11 12 13 14 15 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0358ADBF00000001 > 50.986 > 45.709 > 10254770 206 17902776475904958074 10622 236 18129091411066226887 10928967 22 18267325208360235260 11135609 99 18119527632133132674 12422481 6 17701563889980430087 13165053 137 16680060017587024467 152267 14 18267582412693339422 15250474 111 18409446964812155782 15361156 5 18189630495184652804 19301676 85 18192986024716073807 19301679 30 18124316266811356699 19315092 285 17844811588661392064 20764821 26 18409726240649501374 20775530 9 17987232411890964621 21458453 9 17912607347588052914 21703447 108 18126838520124970368 3383291 50 18123464973848658497 354706 35 17610629987406475292 437795 96 17839742569680932230 4394409 98 17541078888663326533 44344687 77 18046353191647854067 4573279 79 12028363213385316573 463206 1 18267299842367898136 5085150 59 17470430842984202368 5309563 4 18267306619530742822 6422251 121 18264199399845279631 70251023 43 18192426601020168145 > 628.81 13.89 7.17 1.66 11.17 0.32 0.09 11.63 -0.52 -2.44 1.03 -0.69 0.95 -2.99 > 1282.848 > 363.6 > 2 5 10 $$$$