69842092 -OEChem-03282420293D 62 65 0 0 0 0 0 0 0999 V2000 -2.9562 1.9804 0.6138 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6346 4.2633 0.1651 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9364 -0.7822 -0.6139 S 0 0 0 0 0 0 0 0 0 0 0 0 -9.8134 0.3265 -0.0969 F 0 0 0 0 0 0 0 0 0 0 0 0 -9.3150 -0.9508 -1.7844 F 0 0 0 0 0 0 0 0 0 0 0 0 -9.4790 -1.8008 0.2042 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3880 0.7305 -0.3008 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3045 -2.5646 0.7798 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7192 -1.4783 -1.1787 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5241 -0.5668 0.5264 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2528 2.3991 1.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3454 1.4318 0.8277 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3113 0.0553 0.7492 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2854 3.1023 -0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4621 0.3500 0.4386 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1090 -0.7928 0.8812 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8605 0.0821 0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0643 3.1985 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2559 -1.1357 -0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8178 1.0414 0.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4530 1.7292 -1.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5655 -0.4351 -0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3379 2.5594 -1.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6084 -1.3944 -0.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1701 0.7828 0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9059 3.0075 1.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2945 1.5379 -0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0209 2.1772 1.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2002 -1.9624 -0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7315 1.0529 -2.6053 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0117 -0.7116 -0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1563 -2.5873 1.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2303 -2.2584 -1.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4419 -0.3908 0.5789 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1425 -3.5083 1.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2164 -3.1794 -0.6993 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1725 -3.8043 0.5471 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2223 -1.5042 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5925 3.1622 1.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5802 1.8893 1.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5861 2.3714 -0.9673 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5212 3.6916 -0.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4727 -0.4551 1.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4527 -1.8170 1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5284 -1.8977 -0.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5804 1.9968 0.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6943 2.7130 -2.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9070 -2.3458 -0.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9010 1.5403 0.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7088 3.4981 2.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6715 2.0443 1.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8364 1.0096 -3.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0612 0.0203 -2.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5099 1.5961 -3.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4008 -2.4113 1.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2783 -1.7846 -2.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9551 -0.0898 1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4351 -0.7581 0.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1107 -3.9943 2.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0167 -3.4120 -1.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9397 -4.5220 0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8062 -3.3088 0.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 2 14 1 0 0 0 0 2 18 1 0 0 0 0 3 16 1 0 0 0 0 3 29 1 0 0 0 0 4 31 1 0 0 0 0 5 31 1 0 0 0 0 6 31 1 0 0 0 0 7 27 1 0 0 0 0 7 34 1 0 0 0 0 8 38 1 0 0 0 0 8 62 1 0 0 0 0 9 38 2 0 0 0 0 10 13 1 0 0 0 0 10 15 2 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 13 2 0 0 0 0 13 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 17 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 23 2 0 0 0 0 18 26 1 0 0 0 0 19 24 1 0 0 0 0 19 45 1 0 0 0 0 20 25 2 0 0 0 0 20 46 1 0 0 0 0 21 23 1 0 0 0 0 21 27 2 0 0 0 0 21 30 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 22 31 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 28 2 0 0 0 0 26 50 1 0 0 0 0 27 28 1 0 0 0 0 28 51 1 0 0 0 0 29 32 2 0 0 0 0 29 33 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 32 35 1 0 0 0 0 32 55 1 0 0 0 0 33 36 2 0 0 0 0 33 56 1 0 0 0 0 34 38 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 35 37 2 0 0 0 0 35 59 1 0 0 0 0 36 37 1 0 0 0 0 36 60 1 0 0 0 0 37 61 1 0 0 0 0 M END > 69842092 > 1.2 > 1 3 82 71 93 14 4 38 40 32 67 85 97 29 84 41 77 22 11 94 62 33 90 59 21 88 95 46 58 87 60 68 61 39 24 43 86 30 28 89 25 70 26 52 36 79 45 48 10 80 12 13 53 65 34 74 18 56 23 49 91 20 16 81 17 83 2 63 19 42 78 98 35 51 6 92 55 37 76 8 44 66 5 72 47 54 73 75 50 69 15 96 7 64 27 9 31 57 > 51 1 -0.08 10 -0.57 11 0.18 12 -0.14 13 0.05 14 0.23 15 0.33 16 0.41 17 0.05 18 0.1 19 -0.15 2 -0.33 20 -0.15 21 -0.14 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.08 28 -0.15 29 0.1 3 -0.33 30 0.14 31 1.16 32 -0.15 33 -0.15 34 0.34 35 -0.15 36 -0.15 37 -0.15 38 0.66 4 -0.34 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.34 50 0.15 51 0.15 55 0.15 56 0.15 59 0.15 6 -0.34 60 0.15 61 0.15 62 0.5 7 -0.36 8 -0.65 9 -0.57 > 12 > 9 1 10 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 8 9 38 anion 5 1 10 12 13 15 rings 6 17 19 20 22 24 25 rings 6 18 21 23 26 27 28 rings 6 29 32 33 35 36 37 rings > 38 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0429B4AC00000001 > 89.4862 > 45.736 > 10050765 1 18339640041413207617 11408170 132 18335416826014642325 12522641 24 17704066326489183000 12838863 1 18334854962613970298 13165053 68 18268988872649022079 13692114 37 18341327881586813562 13811026 1 18261113002329118187 14118638 360 18412829088808187857 14725015 67 18336260155701252824 15183329 4 18337113462265705841 15264996 44 18270418109500934566 15406563 5 18341327825392796212 15538507 32 18408040697941286987 15890870 6 18334581274459959046 16067689 302 18342459231273638551 16664035 1 18339641247734924672 20554085 129 16081087073731165883 21344244 246 18409731768098526569 24893992 56 18334297590852492499 255183 451 18199193888873014822 335507 130 18130785651289769127 4149490 64 18335704987880905955 45266715 3 17676488315348182123 513532 50 18059586758974564076 59755656 215 18336828684369350417 > 749.16 26.14 4.79 1.35 58.23 0.55 0.49 -12.43 5.91 -9.02 -0.85 -1.34 0.04 -1.57 > 1571.705 > 429.5 > 2 5 10 $$$$