25162066 -OEChem-04202400483D 61 64 0 1 0 0 0 0 0999 V2000 4.6131 0.4369 0.2121 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.7313 4.7094 -1.4035 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1550 -1.5969 -2.9865 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2960 0.0750 -0.7226 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4198 -3.1401 0.6528 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2399 0.6142 0.5244 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4165 -0.5574 -1.3657 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8164 -2.1862 -0.3044 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2515 -0.9425 1.3729 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7708 2.5662 1.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4005 2.1001 2.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8811 2.4278 0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0895 0.6862 1.9766 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5468 1.0086 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2653 0.1234 -0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9821 -0.4180 -1.2542 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2267 -0.9233 -1.9622 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0598 -1.5582 -0.8637 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6275 -1.1021 -0.6274 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5689 -2.1712 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4941 -0.2635 0.5837 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6400 -0.7794 1.7392 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2302 -3.3605 0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2734 -0.9675 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3003 -2.1421 0.5506 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0227 1.0675 0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5959 -3.3458 0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6390 -0.9530 0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7241 -2.1274 0.8466 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5239 2.2518 0.5918 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0851 1.1136 -0.9802 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0877 3.4821 0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6489 2.3439 -1.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1502 3.5281 -0.9316 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5551 1.9690 2.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9350 3.6094 2.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3688 2.1325 3.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6313 2.7911 2.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1909 3.1353 -0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8928 2.6941 0.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8037 -0.0142 2.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1103 0.3777 2.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5656 0.9740 -1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3080 0.3051 0.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5037 0.3128 -1.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4201 -2.0979 0.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0170 -2.2946 -1.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2539 -3.1044 -0.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4980 -0.9957 -0.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5377 -0.1777 0.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6675 -0.0791 2.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0328 -1.7405 2.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6928 -4.3050 0.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8332 -0.0091 -0.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0915 -4.2826 0.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1550 0.0008 0.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6406 -0.1577 1.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2531 2.2287 1.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6882 0.1989 -1.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4772 4.4044 0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9192 2.3800 -2.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 34 1 0 0 0 0 3 17 2 0 0 0 0 4 19 2 0 0 0 0 5 29 2 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 15 2 0 0 0 0 7 17 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 48 1 0 0 0 0 9 22 1 0 0 0 0 9 29 1 0 0 0 0 9 57 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 26 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 27 1 0 0 0 0 23 53 1 0 0 0 0 24 28 2 0 0 0 0 24 54 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 26 30 2 0 0 0 0 26 31 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 30 32 1 0 0 0 0 30 58 1 0 0 0 0 31 33 2 0 0 0 0 31 59 1 0 0 0 0 32 34 2 0 0 0 0 32 60 1 0 0 0 0 33 34 1 0 0 0 0 33 61 1 0 0 0 0 M END > 25162066 > 1.2 > 1 70 62 147 143 44 126 9 153 124 23 84 43 109 152 46 120 27 16 7 111 53 99 41 93 69 76 11 50 64 89 125 30 49 6 21 68 26 96 8 113 60 92 85 48 47 102 95 67 20 110 24 114 28 18 63 112 118 39 131 87 116 151 100 88 135 15 17 2 134 80 104 34 25 83 139 136 115 105 52 91 32 130 37 56 108 117 106 57 4 65 79 58 31 29 74 146 122 40 150 140 54 81 14 97 13 3 142 45 51 5 71 127 123 103 132 107 33 38 90 128 59 121 138 149 19 141 82 86 133 148 10 73 55 144 61 78 12 98 22 42 129 119 145 77 36 101 72 35 66 75 94 137 > 41 1 -0.37 13 0.37 14 0.37 15 0.64 16 0.29 17 0.72 18 0.06 19 0.57 2 -0.19 20 0.12 21 0.14 22 0.3 23 -0.15 24 -0.15 25 0.09 26 -0.14 27 -0.15 28 -0.15 29 0.54 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.19 4 -0.57 48 0.37 5 -0.57 53 0.15 54 0.15 55 0.15 56 0.15 57 0.37 58 0.15 59 0.15 6 -0.79 60 0.15 61 0.15 7 -0.66 8 -0.55 9 -0.73 > 11.6 > 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 donor 1 9 donor 5 1 7 15 16 17 rings 6 20 23 24 25 27 28 rings 6 26 30 31 32 33 34 rings 6 6 10 11 12 13 14 rings > 34 > 0 > 1 > 0 > 0 > 0 > 1 > 5 > 017FF15200000001 > 78.2211 > 50.748 > 10280341 67 18261668161333657997 10533779 1 18042398046691090637 10554248 39 16056611919570160422 10625338 131 18259990370275585965 10625338 86 18411135852831578264 10835480 77 17703799158370567354 10951579 204 18191045429362732549 11136131 41 17751074705195619819 11477941 20 15698002903968438075 11578821 258 18342177829908490952 11761917 142 18262236595554277357 11828042 291 16343158922541458484 12013929 29 17769103345948322697 12888983 3 18271516563691919368 13782708 43 8070018961276322935 13878862 14 16988841679849576562 14294032 229 17604156908728669053 14400156 413 17846501431492758848 14598715 104 18413666919982033475 15145343 29 17603862248335066333 15320295 198 17916586582921368656 15328684 2 17022903449506295504 15350500 55 18202281433745811168 15419008 91 18272652359344861830 15604295 49 18340768247010339872 16991971 28 10375870779468194354 16993089 31 11241967058113595528 17852330 53 17750211670683469280 21033648 29 18409729569223178598 21772523 7 16916769809034850960 21781055 127 17676780808144951966 21859007 373 18410573985198982679 23522609 53 16734136550482895166 2835820 25 18337096922266924184 3918712 181 18340201869820891681 393628 179 18408878526175724181 4169191 19 17346327019804799170 4403749 210 17845373417729400766 44249763 50 18342177778305099263 504579 68 14261350280176886934 5047190 69 18410012122300087605 6204607 403 17753617043238020292 6289498 60 18335424586356070464 636775 72 18410575102391886185 > 658.75 32.52 4.59 1.89 29.24 2.38 -0.18 31.18 8.41 -8.82 -0.17 3.12 0.4 7.53 > 1391.104 > 371.6 > 2 5 10 $$$$