55401499 -OEChem-04262418013D 51 53 0 0 0 0 0 0 0999 V2000 2.8832 -1.2542 1.2206 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4171 -0.4512 1.1357 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3235 1.8847 -0.3669 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3293 -1.2453 -0.5973 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9108 -2.4031 -0.4951 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2794 -1.2344 -0.6751 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1525 -3.4238 -0.0714 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0660 -2.9095 0.0401 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0549 1.1045 -0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7422 1.5892 0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3291 -0.3655 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6300 1.7699 -0.6015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6508 1.8568 1.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4262 2.2183 -0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3209 -2.5540 -0.7431 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1805 -1.6184 0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7036 1.4891 -2.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4470 2.3051 2.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3348 2.4860 1.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0803 -0.7074 -0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9567 -1.6013 -0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2188 -1.0116 0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0336 0.4650 -1.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3106 -0.1435 0.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2640 1.0288 -0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1255 1.3329 -1.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3842 -1.6681 1.8791 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1949 3.0607 -1.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8615 1.7129 0.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1244 1.2747 -1.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2930 -0.6589 -0.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3808 -0.5341 1.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4902 -1.5989 -1.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5097 1.7202 2.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5520 2.3702 -0.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6112 -3.5841 -0.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4702 -2.3846 -1.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3749 2.1987 -2.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0338 0.4668 -2.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7216 1.5953 -2.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3755 2.5133 3.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3976 2.8355 1.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2089 -1.9305 0.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1645 0.7237 -1.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0194 2.2233 -1.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3442 -1.7529 2.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6071 -1.6494 2.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3020 -2.5410 1.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3895 3.7083 -0.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0881 2.8183 -2.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1276 3.6247 -1.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 24 1 0 0 0 0 2 27 1 0 0 0 0 3 25 1 0 0 0 0 3 28 1 0 0 0 0 4 11 1 0 0 0 0 4 16 1 0 0 0 0 4 33 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 6 21 2 0 0 0 0 7 8 2 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 13 34 1 0 0 0 0 14 19 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 2 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 22 43 1 0 0 0 0 23 26 2 0 0 0 0 23 44 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 M END > 55401499 > 1.4 > 3 58 71 101 7 96 63 16 54 68 88 94 14 78 74 90 72 92 91 76 67 39 100 93 43 11 44 79 25 84 42 98 65 51 2 81 18 24 19 32 40 95 56 21 47 9 69 53 48 70 35 12 38 37 50 29 87 89 10 1 75 60 15 62 49 34 80 57 52 77 28 33 30 23 82 61 17 4 27 8 64 13 20 31 73 97 26 36 55 6 45 41 66 59 5 22 83 85 99 46 86 > 36 1 -0.57 10 -0.14 11 0.3 12 -0.14 13 -0.15 14 -0.15 15 0.32 16 0.57 17 0.14 18 -0.15 19 -0.15 2 -0.36 20 0.05 21 0.46 22 -0.15 23 -0.15 24 0.08 25 0.08 26 -0.15 27 0.28 28 0.28 3 -0.36 33 0.37 34 0.15 35 0.15 4 -0.73 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 0.58 6 -0.71 7 -0.42 8 -0.23 9 0.14 > 9 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 3 6 8 21 cation 5 5 6 7 8 21 rings 6 10 12 13 14 18 19 rings 6 20 22 23 24 25 26 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 034D5C1B00000003 > 76.944 > 40.601 > 11595378 159 15574988412854103957 11646440 116 18130794456025012394 12422481 6 18119778444942464784 12596602 18 16009032833946507932 12769317 202 18268420252868595759 12925494 130 18339079273271413697 13402501 40 18409448063885966204 150020 26 18409448063769778555 15081414 286 18130797720131741014 15082195 135 18054200191438732087 151778 21 18266182909967933500 15322687 12 18342166739695394096 17093844 170 18411974755045839804 18608769 82 18193564590700922530 21033648 29 18410564106737694329 21033650 10 14117529726889763579 21279426 13 18341898437810596436 22122407 14 17845385358323396801 23227448 37 18342173405611706023 23559900 14 18115875105375076463 3298306 158 18413383233355809885 338550 245 18261678159373431804 350125 39 18339083803854956959 4144715 1 18262531286166171019 508706 21 18334850654044061695 5104073 3 18187936015249108795 513532 50 17418078915640655260 5265222 85 18192724560429813108 550186 83 17531514409171229612 56638632 33 16374361850660592523 5776283 40 17829350299634821428 7808743 9 18048039859294693028 9777508 108 18265615570526670587 > 533.71 12.39 3.79 1.55 8.77 0.84 0.42 -4.03 1.46 0.07 -0.03 -0.04 -0.79 2.56 > 1137.467 > 298.3 > 2 5 10 $$$$