69689007 -OEChem-04242403463D 60 63 0 0 0 0 0 0 0999 V2000 -4.9471 2.2932 0.8260 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9201 -0.3091 0.8366 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2902 -2.5473 2.2524 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2580 0.0035 -1.7654 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3605 0.9870 -0.7026 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7854 0.7656 -0.9125 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4192 -1.5737 -1.3605 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1125 -3.1547 -0.9483 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8565 -0.9006 -0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0220 -1.9017 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7202 -1.2959 0.7912 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3282 -0.9421 -1.6235 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3404 0.5032 0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4258 -2.1157 1.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2137 -1.5563 2.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8104 1.2604 1.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9450 2.3136 -0.5759 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5404 1.3063 -2.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0464 -0.2843 -1.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3106 2.5982 1.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2997 3.0964 0.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0328 0.4970 -0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6731 -1.8073 -0.9296 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5372 -0.8136 -0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8685 1.5186 -0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8432 -1.0826 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1684 1.2594 0.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6566 -0.0426 0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3702 3.5970 0.7878 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3409 -1.6721 0.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9050 -1.6058 -0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7146 -2.8738 -0.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2746 -2.2392 0.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9051 -0.5746 0.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9920 -1.9565 -1.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1268 -0.7409 -2.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8723 -1.2060 1.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1977 -2.8923 1.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3738 -1.9552 2.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5418 -0.6634 2.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5968 -2.6808 3.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7260 0.3811 -1.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9758 1.0059 1.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8188 2.8539 -1.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0177 2.2173 -0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5330 1.3366 -2.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4809 2.1098 -1.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8144 1.5135 -3.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8637 3.1891 2.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6588 4.1047 0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4421 2.5176 -0.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1951 -2.1061 -0.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4480 -3.8245 -1.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6970 -3.4812 -0.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1277 4.2945 1.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1338 3.9048 -0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5085 3.6778 1.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3680 -1.6986 1.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7400 -2.2946 1.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3708 -2.0655 -0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 1 29 1 0 0 0 0 2 28 1 0 0 0 0 2 30 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 3 41 1 0 0 0 0 4 12 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 13 1 0 0 0 0 5 17 1 0 0 0 0 5 42 1 0 0 0 0 6 19 2 0 0 0 0 6 22 1 0 0 0 0 7 19 1 0 0 0 0 7 23 2 0 0 0 0 8 23 1 0 0 0 0 8 53 1 0 0 0 0 8 54 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 15 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 16 2 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 20 1 0 0 0 0 16 43 1 0 0 0 0 17 21 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 20 21 2 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 23 24 1 0 0 0 0 24 26 2 0 0 0 0 25 27 1 0 0 0 0 25 51 1 0 0 0 0 26 28 1 0 0 0 0 26 52 1 0 0 0 0 27 28 2 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 M END > 69689007 > 1 > 6 11 58 46 40 38 56 67 71 22 75 55 66 72 50 59 47 24 63 10 27 36 64 68 30 34 13 2 61 26 60 31 48 3 37 35 65 21 39 52 44 76 16 57 14 15 74 18 49 29 62 5 51 53 45 32 73 69 42 23 12 43 25 19 54 20 41 33 28 1 4 8 70 9 17 7 > 36 1 -0.36 12 0.37 13 -0.04 14 0.27 15 0.27 16 -0.15 17 0.51 18 0.37 19 0.72 2 -0.36 20 -0.15 21 -0.29 22 0.31 23 0.41 25 -0.15 26 -0.15 27 0.08 28 0.08 29 0.28 3 -0.9 30 0.28 4 -0.84 41 0.36 42 0.4 43 0.15 49 0.15 5 -0.87 50 0.15 51 0.15 52 0.15 53 0.4 54 0.4 6 -0.62 7 -0.62 8 -0.9 9 0.14 > 7.6 > 12 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 5 cation 1 5 donor 1 8 donor 4 4 6 7 19 cation 6 22 24 25 26 27 28 rings 6 3 9 10 11 14 15 rings 6 5 13 16 17 20 21 rings 6 6 7 19 22 23 24 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 04275EAF00000006 > 128.4761 > 60.932 > 11595378 159 18408882941132741157 12107183 9 18122904226833470202 12403259 118 18129089048865433465 12596602 18 18260268564445291667 12633257 1 18270388378845799420 12788726 201 17274834527525346881 12892183 10 18260551134475060619 13533116 47 18259983777748453155 13583140 156 18187910764745991813 13726171 33 17988097645896241017 13965767 371 18335421218747697884 14341114 328 18264199378486058984 14739800 52 18200579423874092432 14849402 71 18260545658993554408 14950920 106 18262230032764205403 14955137 171 18192988211055037114 14957384 54 18270111314789906833 15238133 3 18130783405042543552 15475509 84 17974843978696285240 17349148 13 18410849959035114359 1813 80 16732983132662070733 20511986 3 18187074075537301895 20691752 17 17531236284579590262 21033648 29 17488740069718390555 21065198 48 18334016073220981481 21756936 100 17700963612545867236 21864079 5 18131624599645858244 23559900 14 17630616617328034791 3117164 225 18046625603799295083 3411729 13 18340769329753405644 3737641 26 17026274385033595746 392239 28 17758956313337694378 427121 178 18114741650821063978 474 4 18041841856382631396 5104073 3 18336270059320947881 5895379 119 17487909912654130008 7808743 9 18130506456370525485 > 575.76 12.66 3.58 1.82 11.69 1.56 0.06 3.01 -4.79 -0.82 -1.17 -1.55 -0.51 -1.62 > 1243.922 > 313.1 > 2 5 10 $$$$