60183830 -OEChem-04262414293D 82 86 0 1 0 0 0 0 0999 V2000 0.3561 0.3132 -1.3814 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2854 0.0303 2.8528 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6656 0.5858 4.2517 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1636 -2.2375 0.1524 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5317 -1.1198 1.8685 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7720 1.7517 0.0427 N 0 0 2 0 0 0 0 0 0 0 0 0 3.1379 -2.0295 0.3157 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2263 -0.7954 0.0740 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6670 0.5708 -0.4131 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1305 -1.7013 0.6867 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7761 1.4627 -0.9759 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2889 -0.9975 3.0699 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9178 -1.5782 -1.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6619 -0.8001 0.7118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8393 -0.5933 1.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1750 0.1338 -0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0670 1.4428 -1.8836 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8993 1.5569 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9547 -0.5622 -1.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9041 2.1792 -0.8601 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9100 -1.9154 -0.8162 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5159 0.4713 3.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3688 -1.7425 4.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0505 2.1226 -0.5702 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3107 2.8212 0.9323 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9069 -3.2739 1.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6585 2.3165 0.8258 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6978 -0.1710 -2.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6962 3.5609 -0.7045 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -2.9009 -1.5595 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7939 0.9200 -1.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4319 3.6842 0.9667 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3612 -1.1452 -3.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4505 4.3058 0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2960 -2.4893 -2.6797 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1395 -0.1139 -0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1364 0.8393 -2.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8277 -1.2285 -0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8243 -0.2753 -2.9172 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1703 -1.3092 -2.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7821 -2.0893 1.5194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9799 -0.6092 0.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1833 1.0664 0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5659 -2.6560 1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5934 -1.9465 -0.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1947 0.9827 -1.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3707 2.4058 -1.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2569 -1.4811 2.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3210 -2.5219 -0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7506 -1.0388 -1.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2129 -1.8236 -1.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3867 2.1125 -2.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7470 1.0679 -2.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3265 0.9168 3.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7028 1.0625 2.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2942 -1.2802 4.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6023 -2.7743 3.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3117 -1.7856 5.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9102 2.8772 -1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7090 2.5881 0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3070 2.6545 1.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9782 2.9025 1.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2959 3.7923 0.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8398 -3.8433 1.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5951 -3.0770 2.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1354 -3.8329 0.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4319 1.8484 1.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7583 0.8735 -2.5766 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9380 4.0713 -1.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5226 -3.9505 -1.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0217 4.2631 1.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9332 -0.8478 -3.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2725 5.3719 0.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8183 -3.2305 -3.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7915 1.5323 4.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8548 0.0016 0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8723 1.6364 -3.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0903 -0.3386 -3.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7058 -2.1751 -2.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6930 -2.0520 1.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2781 -1.2310 1.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1267 -2.9833 2.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 15 2 0 0 0 0 3 22 1 0 0 0 0 3 75 1 0 0 0 0 4 38 1 0 0 0 0 4 41 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 11 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 14 1 0 0 0 0 7 21 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 42 1 0 0 0 0 9 11 1 0 0 0 0 9 43 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 20 1 0 0 0 0 18 27 2 0 0 0 0 19 21 1 0 0 0 0 19 28 2 0 0 0 0 20 29 2 0 0 0 0 21 30 2 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 31 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 32 1 0 0 0 0 27 67 1 0 0 0 0 28 33 1 0 0 0 0 28 68 1 0 0 0 0 29 34 1 0 0 0 0 29 69 1 0 0 0 0 30 35 1 0 0 0 0 30 70 1 0 0 0 0 31 36 2 0 0 0 0 31 37 1 0 0 0 0 32 34 2 0 0 0 0 32 71 1 0 0 0 0 33 35 2 0 0 0 0 33 72 1 0 0 0 0 34 73 1 0 0 0 0 35 74 1 0 0 0 0 36 38 1 0 0 0 0 36 76 1 0 0 0 0 37 39 2 0 0 0 0 37 77 1 0 0 0 0 38 40 2 0 0 0 0 39 40 1 0 0 0 0 39 78 1 0 0 0 0 40 79 1 0 0 0 0 41 80 1 0 0 0 0 41 81 1 0 0 0 0 41 82 1 0 0 0 0 M END > 60183830 > 1 > 1 19 89 69 24 80 56 58 38 83 81 54 28 33 48 85 53 21 40 8 74 91 71 67 43 7 62 3 77 27 52 45 41 76 4 44 14 26 31 17 60 66 46 73 22 61 49 63 6 86 15 34 12 57 5 90 9 72 29 37 35 65 88 68 36 82 84 51 30 50 42 23 25 47 32 55 78 20 64 79 11 87 18 75 16 10 70 59 13 2 39 > 50 1 -0.56 10 0.3 11 0.27 12 0.3 14 -0.24 15 0.71 16 -0.05 17 0.42 18 0.05 2 -0.57 20 -0.14 21 -0.15 22 0.28 24 0.41 25 0.27 26 0.26 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.08 39 -0.15 4 -0.36 40 -0.15 41 0.28 5 -0.66 6 -0.81 67 0.15 68 0.15 69 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.4 76 0.15 77 0.15 78 0.15 79 0.15 9 0.28 > 8.2 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 cation 5 7 14 16 19 21 rings 6 18 20 27 29 32 34 rings 6 19 21 28 30 33 35 rings 6 31 36 37 38 39 40 rings > 41 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0396551600000001 > 135.195 > 55.912 > 10169797 241 18188214315606749170 10974685 15 16443615887963715661 12166972 35 17561087986091346126 13009979 54 17203057270440356528 13761468 95 15877055404023359828 13782708 43 17560795485765275663 14068700 675 17274826805458991438 14950920 106 15267048282005728207 15001296 14 18263347248727457495 15324884 4 17538031408078273490 17909252 39 18335994137526135819 19311894 1 17983585100052452036 20775438 99 18196357324434352959 22393880 68 17894900816312706173 23559900 14 18272364261476191061 4058900 60 15430321265477078325 469060 322 17556312666064745724 513532 50 18341038667220843372 57527295 17 18189910720804849796 57527358 35 17989211412531027513 86090 222 17749670800518651081 > 805.34 13.37 4.07 3.82 16.69 2.85 -3.35 -6.96 11.2 -4.06 -0.11 -0.11 -1.68 1.98 > 1736.248 > 443.8 > 2 5 10 $$$$