645373 -OEChem-03282410233D 52 54 0 0 0 0 0 0 0999 V2000 2.5921 2.8482 0.1016 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4579 0.3206 0.2096 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1631 -3.2225 0.2744 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1059 0.2239 -0.1990 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4431 -0.8446 -0.0253 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2402 -1.6925 -0.4364 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1589 -1.7426 -0.2613 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 1.5471 0.1510 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0292 1.1886 -0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4369 0.4995 -0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5606 1.5249 1.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9889 -1.1386 -0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0596 -0.7218 -0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6931 2.5628 1.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1230 1.7425 0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4899 -3.1162 -0.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9233 2.1746 0.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9811 -3.3976 -0.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2271 0.3251 0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0682 -2.1587 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7954 -2.9010 0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0045 2.4985 -0.9793 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9519 1.5002 1.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1419 2.1394 -1.7025 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0892 1.1410 0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1842 1.4607 -1.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9818 -2.7615 1.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7416 0.8189 -0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4033 2.1014 -0.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2405 1.8966 1.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9281 0.6009 1.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3033 3.5120 0.7569 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9846 2.7813 2.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0640 -1.1021 -0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0986 -3.6361 0.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0350 -3.5098 -1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3661 -2.9312 -1.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1407 -4.4757 -0.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0716 2.3876 0.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1554 -2.0862 0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6862 -2.7641 0.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8202 -2.6371 -1.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4485 -3.3864 1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7030 -1.8166 0.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1997 3.0285 -1.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8861 1.2440 2.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2161 2.3885 -2.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9019 0.6141 0.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0698 1.1812 -1.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8935 -1.6784 1.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0217 -3.0045 1.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7082 -3.2623 2.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 19 2 0 0 0 0 3 21 1 0 0 0 0 3 27 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 6 34 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 15 1 0 0 0 0 8 19 1 0 0 0 0 8 39 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 13 2 0 0 0 0 10 15 1 0 0 0 0 11 14 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 14 17 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 21 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 24 1 0 0 0 0 22 45 1 0 0 0 0 23 25 2 0 0 0 0 23 46 1 0 0 0 0 24 26 2 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 M END > 645373 > 1 > 1 18 65 68 93 37 3 71 90 89 80 10 8 53 62 38 30 88 28 55 17 79 50 72 40 87 84 48 9 36 78 75 25 94 77 74 91 66 58 92 57 23 49 29 44 43 85 34 41 82 12 56 45 6 51 27 61 64 46 69 60 47 76 16 42 13 54 7 73 81 86 70 52 22 35 32 59 2 26 5 4 19 11 67 24 31 21 63 15 39 20 14 33 83 > 32 1 -0.57 10 -0.24 12 0.27 13 0.29 14 0.14 15 0.71 16 0.37 17 -0.14 19 0.69 2 -0.57 20 0.3 21 0.28 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.28 3 -0.56 34 0.4 39 0.37 4 0.05 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.42 6 -0.85 7 -0.57 8 -0.49 9 0.26 > 9 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 6 donor 1 8 donor 4 4 6 7 12 cation 5 4 7 10 12 13 rings 6 17 22 23 24 25 26 rings 6 5 8 10 13 15 19 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 0009D8FD00000001 > 52.1468 > 45.787 > 10688039 33 18044379555205756091 1100329 8 18341891879290027096 11370993 70 18264203626330027709 11578080 2 16915358113076093602 11756154 67 18050294670303082390 12236239 1 17631726054704768236 12422481 6 18192458405553578515 13402501 40 18411702106622243099 13583140 156 17676212342340329465 14787075 74 17846208900146601776 14931854 50 18198318738173511767 16993438 75 18408601483774249675 17138139 8 17771308042775999653 17349148 13 18130505206814961688 18603816 31 16081365229246640536 20028762 73 17915451705989688254 20197701 30 18335415712499202056 21236236 1 18411980286705014015 21641784 216 18044388350623409597 23559900 14 18411975862498679577 23576562 1 18114758122126854804 338550 245 18262806279799374276 350125 39 18268153235342724920 4409770 3 18411131472529445063 5104073 3 18411408532558967578 5171179 24 17700396255623210329 7164475 11 18266179620423424340 > 513.13 12.76 4.55 1.08 7.27 3.49 0.04 -1.23 -0.23 -4.94 -0.07 -1.54 -0.3 1.53 > 1079.498 > 287.6 > 2 5 10 $$$$