24427014 -OEChem-04192422523D 53 55 0 0 0 0 0 0 0999 V2000 1.7800 0.1637 -0.1643 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6727 0.9195 -0.1006 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3822 0.9105 2.3685 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6229 -3.3804 0.9301 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2889 1.3662 0.3498 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3720 0.7176 -0.4699 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7491 -1.4680 0.2603 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9150 0.2311 -1.5815 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1043 -1.1672 0.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4945 0.2330 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8521 0.2318 1.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6570 -0.4682 1.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7468 -1.1659 -0.8335 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1418 -1.8972 0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9419 -0.4659 -0.9985 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7671 0.6154 -0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3848 -1.4189 0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9465 1.6381 -0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4851 -0.2541 -0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5559 1.7409 -0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5796 0.4100 -1.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3687 -0.6130 -0.7796 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6237 -2.2155 0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5483 0.4097 -0.5785 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7594 -0.7158 -0.8158 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0057 0.7338 -0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7902 2.8413 -0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3441 0.3975 -1.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9298 -0.5992 -0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9811 2.2694 2.5327 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1630 -0.4650 2.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3253 -1.7015 -1.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0141 -2.9240 0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3942 -0.4675 -1.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0876 2.6995 -0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0089 1.6558 -0.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5260 -0.6844 -1.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3759 0.8638 -2.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7978 -1.5043 -1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6306 0.3175 -0.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2283 -1.6696 -1.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9631 3.3820 -0.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3079 3.5181 0.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7595 2.5634 0.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7855 0.2627 -2.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5503 1.4194 -1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5728 -0.2861 -2.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0146 -0.4735 -0.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5072 -0.4699 0.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7232 -1.6268 -0.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9003 2.3332 2.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2666 2.8636 1.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4906 2.6732 3.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 19 1 0 0 0 0 2 10 1 0 0 0 0 2 21 1 0 0 0 0 3 11 1 0 0 0 0 3 30 1 0 0 0 0 4 23 2 0 0 0 0 5 26 2 0 0 0 0 6 16 1 0 0 0 0 6 19 1 0 0 0 0 6 36 1 0 0 0 0 7 19 2 0 0 0 0 7 23 1 0 0 0 0 8 26 1 0 0 0 0 8 28 1 0 0 0 0 8 47 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 31 1 0 0 0 0 13 15 2 0 0 0 0 13 32 1 0 0 0 0 14 17 2 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 20 1 0 0 0 0 16 22 2 0 0 0 0 17 23 1 0 0 0 0 18 20 2 0 0 0 0 18 24 1 0 0 0 0 18 27 1 0 0 0 0 20 35 1 0 0 0 0 21 26 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 25 1 0 0 0 0 22 39 1 0 0 0 0 24 25 2 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 28 29 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 M END > 24427014 > 1 > 5 116 81 22 78 128 19 34 11 110 121 53 57 68 132 96 62 61 124 137 112 59 66 120 136 108 141 71 64 106 39 70 103 49 129 138 54 28 40 100 117 86 134 115 140 55 16 63 24 126 72 95 7 105 111 113 20 60 18 87 88 90 27 15 51 107 109 47 56 89 73 91 94 48 58 130 23 114 46 118 135 98 10 50 76 38 85 101 99 82 123 131 17 104 119 65 6 92 14 12 52 139 69 30 122 93 26 75 67 84 133 32 2 83 36 1 29 79 8 37 127 45 77 142 33 74 21 97 80 35 102 43 42 9 44 4 125 31 13 41 3 25 > 39 1 -0.24 10 0.08 11 0.08 12 -0.15 13 -0.15 14 -0.18 15 -0.15 16 0.1 17 0.12 18 -0.14 19 0.64 2 -0.36 20 -0.15 21 0.34 22 -0.15 23 0.77 24 -0.15 25 -0.15 26 0.57 27 0.14 28 0.3 3 -0.36 30 0.28 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.4 39 0.15 4 -0.57 40 0.15 41 0.15 47 0.37 5 -0.57 6 -0.55 7 -0.66 8 -0.73 9 0.03 > 9.2 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 donor 5 1 7 17 19 23 rings 6 16 18 20 22 24 25 rings 6 9 10 11 12 13 15 rings > 30 > 0 > 0 > 1 > 0 > 0 > 1 > 6 > 0174BA0600000005 > 93.1484 > 50.792 > 10 15 16950279598447838831 10076449 9 15195567914302737951 10670039 82 17418096472897190944 10674148 151 13902188184346293903 10904742 90 18410290319868644214 10930396 42 15285633326680864717 12013929 94 18409448129751184551 12838862 33 18261381274360277764 13668630 136 12247681569675239988 13673619 4 13183019613980496699 13782708 43 8430056209620804620 14117953 113 18040442083907567260 14344974 52 18342453793813308917 14428016 86 18334013882724474086 15064981 194 18199199566286490548 15183329 4 17489875934281584606 1577012 14 18129666288275191209 15840311 113 18334014987090180590 1754911 235 18411975859004929237 17899979 19 18334296474388160541 1818759 1 11672064163695698581 18335252 114 18410573981626864204 18643901 69 14405186175198728245 19301679 30 8141821503382396762 19315958 150 13695863705774472176 2026 5 13686031852115568476 20505436 4 18409441496876663774 20554085 129 15864068758844150273 21033648 29 17022911124913650858 21150785 3 17846779598273473863 21267235 1 10807939271371284886 21298829 104 18336833008831809261 246663 6 13758354483941600647 24771293 8 16660641818276172885 25269216 80 15841558470189385817 395649 100 17895755218848388883 439807 62 13254796850049260444 4516262 110 18408884036433914766 5080951 261 15430315897501877179 54039377 194 10592050167621091096 5937810 71 18264203626921612373 6058803 2 17483687702040911827 9953998 17 13840269221260842572 9961470 85 18122342651624063568 9980921 7 18260833751750029244 > 582.82 31.15 2.3 1.51 12.13 0.33 0.77 -15.92 -14.74 -3.76 0.92 2.67 -0.51 -1.12 > 1227.569 > 328.7 > 2 5 10 $$$$