56656256 -OEChem-04242402143D 62 67 0 0 0 0 0 0 0999 V2000 2.1007 0.8909 0.0229 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8282 2.9385 0.0706 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5772 2.5627 0.0591 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5424 0.3851 0.0059 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7809 0.9109 0.0174 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8246 -0.4519 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 -0.6074 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1218 0.6882 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9280 1.5982 0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3767 1.4656 0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8642 -1.4653 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1894 -1.8928 -0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4103 1.2202 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2593 1.1761 1.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7650 2.3300 -0.9854 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7863 -1.4948 -1.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9406 -2.4093 0.9913 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5037 -2.5456 1.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5001 -2.4864 -1.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4629 3.3281 0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 1.7510 1.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0356 2.9048 -0.9684 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9182 2.6154 0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7850 -2.4682 -1.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9394 -3.3830 0.9692 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1287 -3.7921 1.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1252 -3.7331 -1.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8616 -3.4124 -0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4395 -4.3859 -0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2770 3.2295 0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7212 0.0231 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1463 0.3971 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1280 -0.5935 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5136 1.7422 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4770 -0.2391 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8626 2.0968 0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8443 1.1061 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9720 0.5201 1.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0950 2.5607 -1.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7362 -0.7803 -1.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2547 -2.3901 1.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2751 -2.0943 2.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2624 -1.9906 -2.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6308 4.3994 0.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2081 1.5191 1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3279 3.5736 -1.7737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4091 -0.6175 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5011 -2.4932 -1.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0033 -4.1139 1.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3749 -4.2998 2.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3675 -4.1952 -2.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6397 -4.1698 -0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9267 -5.3562 -0.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9860 2.5875 -0.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2709 4.2160 -0.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6336 3.3716 1.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4990 -1.0605 -0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8567 -1.6457 -0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7708 2.5351 0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2415 -1.0103 -0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1490 3.1441 0.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8947 1.3822 0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 9 2 0 0 0 0 2 20 1 0 0 0 0 3 13 1 0 0 0 0 3 20 2 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 4 47 1 0 0 0 0 5 31 2 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 14 21 1 0 0 0 0 14 38 1 0 0 0 0 15 22 2 0 0 0 0 15 39 1 0 0 0 0 16 24 1 0 0 0 0 16 40 1 0 0 0 0 17 25 2 0 0 0 0 17 41 1 0 0 0 0 18 26 1 0 0 0 0 18 42 1 0 0 0 0 19 27 2 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 23 2 0 0 0 0 21 45 1 0 0 0 0 22 23 1 0 0 0 0 22 46 1 0 0 0 0 23 30 1 0 0 0 0 24 28 2 0 0 0 0 24 48 1 0 0 0 0 25 28 1 0 0 0 0 25 49 1 0 0 0 0 26 29 2 0 0 0 0 26 50 1 0 0 0 0 27 29 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 33 58 1 0 0 0 0 34 36 2 0 0 0 0 34 59 1 0 0 0 0 35 37 2 0 0 0 0 35 60 1 0 0 0 0 36 37 1 0 0 0 0 36 61 1 0 0 0 0 37 62 1 0 0 0 0 M END > 56656256 > 1 > 1 2 8 3 6 5 7 4 9 > 58 1 0.33 10 -0.02 11 0.05 12 0.05 13 0.41 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.47 21 -0.15 22 -0.15 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.62 30 0.14 31 0.3 32 0.09 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.15 39 0.15 4 -0.46 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.4 48 0.15 49 0.15 5 -0.49 50 0.15 51 0.15 52 0.15 53 0.15 57 0.06 58 0.15 59 0.15 6 -0.2 60 0.15 61 0.15 62 0.15 7 -0.05 9 0.11 > 6 > 10 1 4 donor 1 5 acceptor 3 1 2 9 cation 3 2 3 20 cation 5 1 6 7 8 9 rings 6 10 14 15 21 22 23 rings 6 11 16 17 24 25 28 rings 6 12 18 19 26 27 29 rings 6 2 3 8 9 13 20 rings 6 32 33 34 35 36 37 rings > 37 > 0 > 0 > 1 > 0 > 0 > 1 > 4 > 0360818000000001 > 127.3807 > 51.027 > 10006869 2 18412822473835579554 10050765 1 18338236071563097875 10411042 1 18049158866090501994 10675989 125 18408882910752264454 10906281 52 18262513835866514578 11135609 187 18412545431550448929 12522641 33 18335701662927189901 13140716 1 18124313796889066296 13383668 362 18340189848481672258 1361 2 18410294696798371649 13617811 41 18187656803647005492 13811026 1 18335140912587614955 14725015 67 18192992625822305770 1577012 14 17989481940658506533 15927050 60 18268425918051953807 16112460 7 18343868801412916481 20028762 73 18200593567111973863 20642791 35 18409452475514139966 21583282 1 17895777165307722558 255183 451 18197786505599402502 3178227 256 18265050241488057603 4073 2 18187368770423343483 4093350 32 17775567520076873558 45377200 153 15840982404213042941 6086070 43 16988282109539675330 6669772 16 18334855034810762458 > 736.54 19.59 5.61 1.01 39.97 3.59 -0.04 -14.47 0.23 -6.15 -0.08 -0.89 0.56 -0.16 > 1657.068 > 382.7 > 2 5 10 $$$$